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CAS 110590-81-3 2,9-Di(pent-3-yl)anthra2,1,9-def:6,5,10-d’e’f’diisoquinoline-1,3,8,10-tetrone molecular structure lightbox
CAS RN: 110590-81-3

2,9-Di(pent-3-yl)anthra2,1,9-def:6,5,10-d’e’f’diisoquinoline-1,3,8,10-tetrone

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260602 1g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250505 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20251023 5g In stock Shanghai Inquiry
  • Product code: SSC-011621
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 110590-81-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

110590-81-3 / 7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

2,9-Di(pentan-3-yl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone | 3PenPTC | 2,9-Di(pent-3-yl)anthra2,1,9-def

Standard CAS: 110590-81-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110590-81-3
Multi CAS
Yes
Molecular Formula
C34H30N2O4
Molecular Weight
530.600000
Exact Mass
530.220557
SMILES
CCC(CC)N1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)C(CC)CC)C1=O
InChI
InChI=1S/C34H30N2O4/c1-5-17(6-2)35-31(37)23-13-9-19-21-11-15-25-30-26(34(40)36(33(25)39)18(7-3)8-4)16-12-22(28(21)30)20-10-14-24(32(35)38)29(23)27(19)20/h9-18H,5-8H2,1-4H3
InChIKey
AIPBSZJAQGGCPD-UHFFFAOYSA-N
Synonyms
2,9-Di(pentan-3-yl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone 3PenPTC 2,9-Di(pent-3-yl)anthra2,1,9-def MFCD00799275 2,9-Di(pent-3-yl)anthra2,1,9-def:6,5,10-defdiisoquinoline-1,3,8,10-tetrone

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
20
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
157.39
TPSA
74.76

LogP / Solubility

WLOGP
7.31
MLOGP
6.47
XLogP3
7.4
Consensus LogP
7.06
Log S (ESOL)
-7.71
Class (ESOL)
Insoluble
Log S (Ali)
-9.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.77

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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