(1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine

C59H39N5S — CID 144627564

About (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine

(1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine (PubChem CID 144627564) has the molecular formula C59H39N5S and a molecular weight of 850.06 g/mol. Its IUPAC name is (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine.

Molecular Properties

• Compound Name: (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine
• PubChem CID: 144627564
• Molecular Formula: C59H39N5S
• Molecular Weight: 850.06 g/mol
• Exact Mass: 849.29
• IUPAC Name: (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine
• SMILES: C=C(/C=C\C=C/N)C1=CC=CC=C=C1c1ccc2c(c1)c1cc(-c3ccccc3-c3ccccn3)ccc1n2-c1ccc2sc3cc(C4=C=CC=CC=N4)c(-c4ccccn4)cc3c2c1
• InChI: InChI=1S/C59H39N5S/c1-39(16-9-12-30-60)43-17-4-2-5-18-44(43)40-24-27-56-49(34-40)50-35-41(45-19-7-8-20-46(45)53-22-10-14-32-61-53)25-28-57(50)64(56)42-26-29-58-51(36-42)52-37-47(54-23-11-15-33-63-54)48(38-59(52)65-58)55-21-6-3-13-31-62-55/h2-17,19-20,22-38H,1,60H2/b16-9-,30-12-
• InChIKey: BUVOPKZYLHHWNB-QBUUPXOHSA-N
• XLogP: 14.70
• TPSA: 69.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.06
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine?

The IUPAC name of (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine (CID 144627564) is (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine.

What is the SMILES notation for (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine?

The canonical SMILES for (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine is C=C(/C=C\C=C/N)C1=CC=CC=C=C1c1ccc2c(c1)c1cc(-c3ccccc3-c3ccccn3)ccc1n2-c1ccc2sc3cc(C4=C=CC=CC=N4)c(-c4ccccn4)cc3c2c1.

What is the InChIKey of (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine?

The InChIKey is BUVOPKZYLHHWNB-QBUUPXOHSA-N. The full InChI is InChI=1S/C59H39N5S/c1-39(16-9-12-30-60)43-17-4-2-5-18-44(43)40-24-27-56-49(34-40)50-35-41(45-19-7-8-20-46(45)53-22-10-14-32-61-53)25-28-57(50)64(56)42-26-29-58-51(36-42)52-37-47(54-23-11-15-33-63-54)48(38-59(52)65-58)55-21-6-3-13-31-62-55/h2-17,19-20,22-38H,1,60H2/b16-9-,30-12-.

What are the key properties of (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine?

(1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine has a molecular weight of 850.06 g/mol, XLogP of 14.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3Z)-5-[7-[9-[7-(1-azacyclohepta-2,3,5,7-tetraen-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-6-(2-pyridin-2-ylphenyl)carbazol-3-yl]cyclohepta-1,3,5,6-tetraen-1-yl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 144627564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).