12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole

C35H26N2S — CID 129300903

IUPAC12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
SMILESC/C=C\C(=C/C)c1cc(-c2ccccc2)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C35H26N2S/c1-3-12-23(4-2)25-21-30(24-13-6-5-7-14-24)36-33(22-25)37-31-17-10-8-15-26(31)28-19-20-29-27-16-9-11-18-32(27)38-35(29)34(28)37/h3-22H,1-2H3/b12-3-,23-4+
InChIKeyHVCLZRWMTWHZTE-TZHAXLCTSA-N
MW506.67 g/mol
LogP10.19
Rot. Bonds4

About 12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole

12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 129300903) has the molecular formula C35H26N2S and a molecular weight of 506.67 g/mol. Its IUPAC name is 12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID129300903
Molecular FormulaC35H26N2S
Molecular Weight506.67 g/mol
Exact Mass506.18
IUPAC Name12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
SMILESC/C=C\C(=C/C)c1cc(-c2ccccc2)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C35H26N2S/c1-3-12-23(4-2)25-21-30(24-13-6-5-7-14-24)36-33(22-25)37-31-17-10-8-15-26(31)28-19-20-29-27-16-9-11-18-32(27)38-35(29)34(28)37/h3-22H,1-2H3/b12-3-,23-4+
InChIKeyHVCLZRWMTWHZTE-TZHAXLCTSA-N
XLogP10.19
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole (CID 129300903) is 12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole is C/C=C\C(=C/C)c1cc(-c2ccccc2)nc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1.
What is the InChIKey of 12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is HVCLZRWMTWHZTE-TZHAXLCTSA-N. The full InChI is InChI=1S/C35H26N2S/c1-3-12-23(4-2)25-21-30(24-13-6-5-7-14-24)36-33(22-25)37-31-17-10-8-15-26(31)28-19-20-29-27-16-9-11-18-32(27)38-35(29)34(28)37/h3-22H,1-2H3/b12-3-,23-4+.
What are the key properties of 12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 506.67 g/mol, XLogP of 10.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 129300903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).