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CAS 1420071-65-3 BT-IDT-nC6 molecular structure lightbox
CAS RN: 1420071-65-3

BT-IDT-nC6

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Batchno.20260223 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1420071-65-3
  • Purity/Analytical Methods: >99.0%
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1420071-65-3 / trimethyl-[12,12,24,24-tetrakis(4-hexylphenyl)-20-trimethylstannyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]stannane

Standard CAS: 1420071-65-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1420071-65-3
Multi CAS
No
Molecular Formula
C74H90S4Sn2
Molecular Weight
1345.200000
Exact Mass
1344.396350
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C6=C(S5)C=C(S6)[Sn](C)(C)C)C(C7=C4SC8=C7SC(=C8)[Sn](C)(C)C)(C9=CC=C(C=C9)CCCCCC)C1=CC=C(C=C1)CCCCCC)C1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C68H72S4.6CH3.2Sn/c1-5-9-13-17-21-47-25-33-51(34-26-47)67(52-35-27-48(28-36-52)22-18-14-10-6-2)57-45-56-58(46-55(57)63-61(67)65-59(71-63)41-43-69-65)68(62-64(56)72-60-42-44-70-66(60)62,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4;;;;;;;;/h25-42,45-46H,5-24H2,1-4H3;6*1H3;;
InChIKey
QRWSTAOYBPOUGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
80
Aromatic heavy atom count
46
Fraction Csp3
0.43
Rotatable bonds
26
H-bond acceptors
4
Molar refractivity
364.91
TPSA
113.0000

LogP / Solubility

WLOGP
22.55
MLOGP
19.98
XLogP3
22.55
Consensus LogP
21.69
Log S (ESOL)
-21.09
Class (ESOL)
Insoluble
Log S (Ali)
-26.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-30.24
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
5.08

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501

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