(1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine

C52H40N4S — CID 163461509

About (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine

(1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine (PubChem CID 163461509) has the molecular formula C52H40N4S and a molecular weight of 752.99 g/mol. Its IUPAC name is (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine.

Molecular Properties

• Compound Name: (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine
• PubChem CID: 163461509
• Molecular Formula: C52H40N4S
• Molecular Weight: 752.99 g/mol
• Exact Mass: 752.30
• IUPAC Name: (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine
• SMILES: CC(/C=C\C=C/N)c1ccc2sc3ccc(-n4c5ccc(-c6ccccc6-c6ccccn6)cc5c5cc(C6C=CC=CC6c6ccccn6)ccc54)cc3c2c1
• InChI: InChI=1S/C52H40N4S/c1-34(12-6-9-27-53)35-21-25-51-45(30-35)46-33-38(22-26-52(46)57-51)56-49-23-19-36(39-13-2-4-15-41(39)47-17-7-10-28-54-47)31-43(49)44-32-37(20-24-50(44)56)40-14-3-5-16-42(40)48-18-8-11-29-55-48/h2-34,39,41H,53H2,1H3/b12-6-,27-9-
• InChIKey: BOYUWOPMVCHIMV-JWDKTKBISA-N
• XLogP: 13.40
• TPSA: 56.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.99
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine?

The IUPAC name of (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine (CID 163461509) is (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine.

What is the SMILES notation for (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine?

The canonical SMILES for (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine is CC(/C=C\C=C/N)c1ccc2sc3ccc(-n4c5ccc(-c6ccccc6-c6ccccn6)cc5c5cc(C6C=CC=CC6c6ccccn6)ccc54)cc3c2c1.

What is the InChIKey of (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine?

The InChIKey is BOYUWOPMVCHIMV-JWDKTKBISA-N. The full InChI is InChI=1S/C52H40N4S/c1-34(12-6-9-27-53)35-21-25-51-45(30-35)46-33-38(22-26-52(46)57-51)56-49-23-19-36(39-13-2-4-15-41(39)47-17-7-10-28-54-47)31-43(49)44-32-37(20-24-50(44)56)40-14-3-5-16-42(40)48-18-8-11-29-55-48/h2-34,39,41H,53H2,1H3/b12-6-,27-9-.

What are the key properties of (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine?

(1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine has a molecular weight of 752.99 g/mol, XLogP of 13.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3Z)-5-[8-[3-(6-pyridin-2-ylcyclohexa-2,4-dien-1-yl)-6-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzothiophen-2-yl]hexa-1,3-dien-1-amine is sourced from PubChem (CID 163461509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).