8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol

C36H37NOS3 — CID 58078025

IUPAC8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)s4)ccc2n3-c2ccc(OCCCCCCCCS)cc2)s1
InChIInChI=1S/C36H37NOS3/c1-25-9-19-35(40-25)27-11-17-33-31(23-27)32-24-28(36-20-10-26(2)41-36)12-18-34(32)37(33)29-13-15-30(16-14-29)38-21-7-5-3-4-6-8-22-39/h9-20,23-24,39H,3-8,21-22H2,1-2H3
InChIKeyFQPUZZOCBHCEEL-UHFFFAOYSA-N
MW595.90 g/mol
LogP11.51
Rot. Bonds12

About 8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol

8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol (PubChem CID 58078025) has the molecular formula C36H37NOS3 and a molecular weight of 595.90 g/mol. Its IUPAC name is 8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol.

Molecular Properties

Compound Name8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol
PubChem CID58078025
Molecular FormulaC36H37NOS3
Molecular Weight595.90 g/mol
Exact Mass595.20
IUPAC Name8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)s4)ccc2n3-c2ccc(OCCCCCCCCS)cc2)s1
InChIInChI=1S/C36H37NOS3/c1-25-9-19-35(40-25)27-11-17-33-31(23-27)32-24-28(36-20-10-26(2)41-36)12-18-34(32)37(33)29-13-15-30(16-14-29)38-21-7-5-3-4-6-8-22-39/h9-20,23-24,39H,3-8,21-22H2,1-2H3
InChIKeyFQPUZZOCBHCEEL-UHFFFAOYSA-N
XLogP11.51
TPSA14.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.90
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol?
The IUPAC name of 8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol (CID 58078025) is 8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol.
What is the SMILES notation for 8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol?
The canonical SMILES for 8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)s4)ccc2n3-c2ccc(OCCCCCCCCS)cc2)s1.
What is the InChIKey of 8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol?
The InChIKey is FQPUZZOCBHCEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NOS3/c1-25-9-19-35(40-25)27-11-17-33-31(23-27)32-24-28(36-20-10-26(2)41-36)12-18-34(32)37(33)29-13-15-30(16-14-29)38-21-7-5-3-4-6-8-22-39/h9-20,23-24,39H,3-8,21-22H2,1-2H3.
What are the key properties of 8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol?
8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol has a molecular weight of 595.90 g/mol, XLogP of 11.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3,6-bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol is sourced from PubChem (CID 58078025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).