6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine

C54H35N3S — CID 163664597

IUPAC6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
SMILESC=C(/C=C\c1c(C)c2ccccc2n1-c1ccc2sc3cnc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3c2c1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C54H35N3S/c1-33(56-51-21-11-8-18-43(51)44-19-9-12-22-52(44)56)23-27-49-34(2)37-13-7-10-20-50(37)57(49)36-25-28-53-46(30-36)47-31-48(55-32-54(47)58-53)35-24-26-42-40-16-4-3-14-38(40)39-15-5-6-17-41(39)45(42)29-35/h3-32H,1H2,2H3/b27-23-
InChIKeyIXHSSRVVQZQOHX-VYIQYICTSA-N
MW757.96 g/mol
LogP15.12
Rot. Bonds5

About 6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine

6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine (PubChem CID 163664597) has the molecular formula C54H35N3S and a molecular weight of 757.96 g/mol. Its IUPAC name is 6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
PubChem CID163664597
Molecular FormulaC54H35N3S
Molecular Weight757.96 g/mol
Exact Mass757.26
IUPAC Name6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
SMILESC=C(/C=C\c1c(C)c2ccccc2n1-c1ccc2sc3cnc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3c2c1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C54H35N3S/c1-33(56-51-21-11-8-18-43(51)44-19-9-12-22-52(44)56)23-27-49-34(2)37-13-7-10-20-50(37)57(49)36-25-28-53-46(30-36)47-31-48(55-32-54(47)58-53)35-24-26-42-40-16-4-3-14-38(40)39-15-5-6-17-41(39)45(42)29-35/h3-32H,1H2,2H3/b27-23-
InChIKeyIXHSSRVVQZQOHX-VYIQYICTSA-N
XLogP15.12
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.96
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine (CID 163664597) is 6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine is C=C(/C=C\c1c(C)c2ccccc2n1-c1ccc2sc3cnc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3c2c1)n1c2ccccc2c2ccccc21.
What is the InChIKey of 6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is IXHSSRVVQZQOHX-VYIQYICTSA-N. The full InChI is InChI=1S/C54H35N3S/c1-33(56-51-21-11-8-18-43(51)44-19-9-12-22-52(44)56)23-27-49-34(2)37-13-7-10-20-50(37)57(49)36-25-28-53-46(30-36)47-31-48(55-32-54(47)58-53)35-24-26-42-40-16-4-3-14-38(40)39-15-5-6-17-41(39)45(42)29-35/h3-32H,1H2,2H3/b27-23-.
What are the key properties of 6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine?
6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 757.96 g/mol, XLogP of 15.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]-3-methylindol-1-yl]-3-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 163664597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).