11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole

C69H44N6 — CID 168729405

About 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole

11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole (PubChem CID 168729405) has the molecular formula C69H44N6 and a molecular weight of 957.15 g/mol. Its IUPAC name is 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole
• PubChem CID: 168729405
• Molecular Formula: C69H44N6
• Molecular Weight: 957.15 g/mol
• Exact Mass: 956.36
• IUPAC Name: 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5ccc6c7cc(-n8c9ccccc9c9ccccc98)ccc7n(-c7cccc(-c8ccccc8)c7)c6c54)n3)cc2)cc1
• InChI: InChI=1S/C69H44N6/c1-4-17-45(18-5-1)48-31-35-50(36-32-48)67-70-68(51-37-33-49(34-38-51)46-19-6-2-7-20-46)72-69(71-67)75-63-30-15-12-27-57(63)58-40-41-59-60-44-54(73-61-28-13-10-25-55(61)56-26-11-14-29-62(56)73)39-42-64(60)74(65(59)66(58)75)53-24-16-23-52(43-53)47-21-8-3-9-22-47/h1-44H
• InChIKey: VQZXNESNEIJKAO-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.15
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole?

The IUPAC name of 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole (CID 168729405) is 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole.

What is the SMILES notation for 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole?

The canonical SMILES for 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5ccc6c7cc(-n8c9ccccc9c9ccccc98)ccc7n(-c7cccc(-c8ccccc8)c7)c6c54)n3)cc2)cc1.

What is the InChIKey of 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole?

The InChIKey is VQZXNESNEIJKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N6/c1-4-17-45(18-5-1)48-31-35-50(36-32-48)67-70-68(51-37-33-49(34-38-51)46-19-6-2-7-20-46)72-69(71-67)75-63-30-15-12-27-57(63)58-40-41-59-60-44-54(73-61-28-13-10-25-55(61)56-26-11-14-29-62(56)73)39-42-64(60)74(65(59)66(58)75)53-24-16-23-52(43-53)47-21-8-3-9-22-47/h1-44H.

What are the key properties of 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole?

11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole has a molecular weight of 957.15 g/mol, XLogP of 17.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-12-(3-phenylphenyl)indolo[2,3-a]carbazole is sourced from PubChem (CID 168729405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).