12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole

C63H42N4S — CID 168748007

About 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 168748007) has the molecular formula C63H42N4S and a molecular weight of 887.12 g/mol. Its IUPAC name is 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 168748007
• Molecular Formula: C63H42N4S
• Molecular Weight: 887.12 g/mol
• Exact Mass: 886.31
• IUPAC Name: 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: C=C/C=C\C=C\c1nc(-c2ccccc2)nc(-c2cc(-c3ccc(-c4ccccc4)cc3)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(-c3ccc(-c4ccccc4)cc3)c2)n1
• InChI: InChI=1S/C63H42N4S/c1-2-3-4-14-29-58-64-62(48-23-12-7-13-24-48)66-63(65-58)49-40-54(46-34-30-44(31-35-46)42-19-8-5-9-20-42)59(55(41-49)47-36-32-45(33-37-47)43-21-10-6-11-22-43)67-56-27-17-15-25-50(56)52-38-39-53-51-26-16-18-28-57(51)68-61(53)60(52)67/h2-41H,1H2/b4-3-,29-14+
• InChIKey: AQYDDKQCUQXQRB-FGHCORORSA-N
• XLogP: 17.09
• 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	887.12
LogP ≤ 5	17.09
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 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 168748007) is 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is C=C/C=C\C=C\c1nc(-c2ccccc2)nc(-c2cc(-c3ccc(-c4ccccc4)cc3)c(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c(-c3ccc(-c4ccccc4)cc3)c2)n1.

What is the InChIKey of 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is AQYDDKQCUQXQRB-FGHCORORSA-N. The full InChI is InChI=1S/C63H42N4S/c1-2-3-4-14-29-58-64-62(48-23-12-7-13-24-48)66-63(65-58)49-40-54(46-34-30-44(31-35-46)42-19-8-5-9-20-42)59(55(41-49)47-36-32-45(33-37-47)43-21-10-6-11-22-43)67-56-27-17-15-25-50(56)52-38-39-53-51-26-16-18-28-57(51)68-61(53)60(52)67/h2-41H,1H2/b4-3-,29-14+.

What are the key properties of 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 887.12 g/mol, XLogP of 17.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 168748007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).