1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole

C63H40N4O — CID 163645340

About 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole

1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole (PubChem CID 163645340) has the molecular formula C63H40N4O and a molecular weight of 869.04 g/mol. Its IUPAC name is 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

• Compound Name: 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole
• PubChem CID: 163645340
• Molecular Formula: C63H40N4O
• Molecular Weight: 869.04 g/mol
• Exact Mass: 868.32
• IUPAC Name: 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5oc6cc7c(cc6c45)c4ccccc4n7-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C63H40N4O/c1-4-14-41(15-5-1)44-26-30-47(31-27-44)61-64-62(48-32-28-45(29-33-48)42-16-6-2-7-17-42)66-63(65-61)53-23-13-25-58-60(53)55-39-54-52-22-10-11-24-56(52)67(57(54)40-59(55)68-58)51-36-34-46(35-37-51)50-21-12-20-49(38-50)43-18-8-3-9-19-43/h1-40H
• InChIKey: RHIFEZRDKXVSNT-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.04
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole?

The IUPAC name of 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole (CID 163645340) is 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole.

What is the SMILES notation for 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole?

The canonical SMILES for 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5oc6cc7c(cc6c45)c4ccccc4n7-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)n3)cc2)cc1.

What is the InChIKey of 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole?

The InChIKey is RHIFEZRDKXVSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4O/c1-4-14-41(15-5-1)44-26-30-47(31-27-44)61-64-62(48-32-28-45(29-33-48)42-16-6-2-7-17-42)66-63(65-61)53-23-13-25-58-60(53)55-39-54-52-22-10-11-24-56(52)67(57(54)40-59(55)68-58)51-36-34-46(35-37-51)50-21-12-20-49(38-50)43-18-8-3-9-19-43/h1-40H.

What are the key properties of 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole?

1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole has a molecular weight of 869.04 g/mol, XLogP of 16.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 163645340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).