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CAS 1151666-58-8 FD-1080 molecular structure lightbox
CAS RN: 1151666-58-8

FD-1080

  • Product code: SSC-014854
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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: 0.1g
  • Available purity: ≥95%
  • 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 1151666-58-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

1151666-58-8 / sodium 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(4-sulfonatobutyl)benzo[cd]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indol-1-yl]butane-1-sulfonate

sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(4-sulfonatobutyl)benzo[cd]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indol-1-yl]butane-1-sulfonate | FD-1080(Sodium) | FD-1080; NIR-II Dyes

Standard CAS: 1151666-58-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1151666-58-8
Multi CAS
Yes
Molecular Formula
C40H38ClN2NaO6S2
Molecular Weight
765.300000
Exact Mass
764.175751
SMILES
C1CC(=C(/C(=C/C=C/2\C3=CC=CC4=C3C(=CC=C4)N2CCCCS(=O)(=O)[O-])/C1)Cl)/C=C/C5=[N+](C6=CC=CC7=C6C5=CC=C7)CCCCS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C40H39ClN2O6S2.Na/c41-40-30(20-22-34-32-16-6-10-28-12-8-18-36(38(28)32)42(34)24-1-3-26-50(44,45)46)14-5-15-31(40)21-23-35-33-17-7-11-29-13-9-19-37(39(29)33)43(35)25-2-4-27-51(47,48)49;/h6-13,16-23H,1-5,14-15,24-27H2,(H-,44,45,46,47,48,49);/q;+1/p-1
InChIKey
UUIDRCSEPATAJK-UHFFFAOYSA-M
Synonyms
sodium;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-(4-sulfonatobutyl)benzo[cd]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[cd]indol-1-yl]butane-1-sulfonate FD-1080(Sodium) FD-1080; NIR-II Dyes EX-A3727 Sodium 4-(2-(2-(2-chloro-3-(2-(1-(4-sulfonatobutyl)benzo[cd]indol-1-ium-2-yl)vinyl)cyclohex-2-en-1-ylidene)ethylidene)benzo[cd]indol-1(2H)-yl)butane-1-sulfonate

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
22
Fraction Csp3
0.28
Rotatable bonds
13
H-bond acceptors
7
Molar refractivity
203.52
TPSA
122.34

LogP / Solubility

WLOGP
4.41
MLOGP
3.95
XLogP3
4.41
Consensus LogP
4.26
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-9.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-4.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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