11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole

C63H44N4S — CID 164963374

About 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole

11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 164963374) has the molecular formula C63H44N4S and a molecular weight of 889.14 g/mol. Its IUPAC name is 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 164963374
• Molecular Formula: C63H44N4S
• Molecular Weight: 889.14 g/mol
• Exact Mass: 888.33
• IUPAC Name: 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole
• SMILES: C=C/C=C(\C=C)c1ccc(-c2nc(C3=CC(c4ccccc4)=C(n4c5ccccc5c5cc6sc7ccccc7c6cc54)C(c4ccccc4)C3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C63H44N4S/c1-3-18-41(4-2)43-29-33-47(34-30-43)61-64-62(48-35-31-44(32-36-48)42-19-8-5-9-20-42)66-63(65-61)49-37-52(45-21-10-6-11-22-45)60(53(38-49)46-23-12-7-13-24-46)67-56-27-16-14-25-50(56)54-40-59-55(39-57(54)67)51-26-15-17-28-58(51)68-59/h3-37,39-40,53H,1-2,38H2/b41-18+
• InChIKey: GETGNLIRNFTEEE-XKEUZUKWSA-N
• XLogP: 16.74
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.14
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	0
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 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole (CID 164963374) is 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole is C=C/C=C(\C=C)c1ccc(-c2nc(C3=CC(c4ccccc4)=C(n4c5ccccc5c5cc6sc7ccccc7c6cc54)C(c4ccccc4)C3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1.

What is the InChIKey of 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is GETGNLIRNFTEEE-XKEUZUKWSA-N. The full InChI is InChI=1S/C63H44N4S/c1-3-18-41(4-2)43-29-33-47(34-30-43)61-64-62(48-35-31-44(32-36-48)42-19-8-5-9-20-42)66-63(65-61)49-37-52(45-21-10-6-11-22-45)60(53(38-49)46-23-12-7-13-24-46)67-56-27-16-14-25-50(56)54-40-59-55(39-57(54)67)51-26-15-17-28-58(51)68-59/h3-37,39-40,53H,1-2,38H2/b41-18+.

What are the key properties of 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole?

11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 889.14 g/mol, XLogP of 16.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 164963374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).