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CAS 156028-30-7 1,6,7,12-Tetra-tert-butylphenoxyperylene-3,4,9,10-tetracarboxylic dianhydride molecular structure lightbox
CAS RN: 156028-30-7

1,6,7,12-Tetra-tert-butylphenoxyperylene-3,4,9,10-tetracarboxylic dianhydride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250802 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS156028-30-7
  • Purity/Analytical Methods: >99.0%
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156028-30-7 / 11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

Standard CAS: 156028-30-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
156028-30-7
Multi CAS
No
Molecular Formula
C64H56O10
Molecular Weight
985.100000
Exact Mass
984.387348
SMILES
CC(C)(C)C1=CC=C(C=C1)OC2=C3C4=C(C=C5C6=C4C(=C(C=C6C(=O)OC5=O)OC7=CC=C(C=C7)C(C)(C)C)C8=C(C=C9C(=C38)C(=C2)C(=O)OC9=O)OC1=CC=C(C=C1)C(C)(C)C)OC1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C64H56O10/c1-61(2,3)33-13-21-37(22-14-33)69-45-29-41-49-42(58(66)73-57(41)65)31-47(71-39-25-17-35(18-26-39)63(7,8)9)53-54-48(72-40-27-19-36(20-28-40)64(10,11)12)32-44-50-43(59(67)74-60(44)68)30-46(52(56(50)54)51(45)55(49)53)70-38-23-15-34(16-24-38)62(4,5)6/h13-32H,1-12H3
InChIKey
OIBUEAFZCMYHPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
44
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
10
Molar refractivity
288.01
TPSA
123.66

LogP / Solubility

WLOGP
16.72
MLOGP
14.81
XLogP3
17.3
Consensus LogP
16.28
Log S (ESOL)
-16.39
Class (ESOL)
Insoluble
Log S (Ali)
-19.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.14

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
8

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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