7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole

C66H40N6O — CID 166582829

About 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole

7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 166582829) has the molecular formula C66H40N6O and a molecular weight of 933.09 g/mol. Its IUPAC name is 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole
• PubChem CID: 166582829
• Molecular Formula: C66H40N6O
• Molecular Weight: 933.09 g/mol
• Exact Mass: 932.33
• IUPAC Name: 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc7nc(-c8ccc(-c9c%10ccccc%10c(-c%10ccccc%10)c%10ccccc9%10)cc8)oc67)c5c43)n2)cc1
• InChI: InChI=1S/C66H40N6O/c1-4-19-41(20-5-1)58-48-27-10-12-29-50(48)59(51-30-13-11-28-49(51)58)42-35-37-45(38-36-42)65-67-54-31-18-34-57(62(54)73-65)71-55-32-16-14-25-46(55)52-39-40-53-47-26-15-17-33-56(47)72(61(53)60(52)71)66-69-63(43-21-6-2-7-22-43)68-64(70-66)44-23-8-3-9-24-44/h1-40H
• InChIKey: XJRVWDCZAALDLN-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.09
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole?

The IUPAC name of 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole (CID 166582829) is 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc7nc(-c8ccc(-c9c%10ccccc%10c(-c%10ccccc%10)c%10ccccc9%10)cc8)oc67)c5c43)n2)cc1.

What is the InChIKey of 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole?

The InChIKey is XJRVWDCZAALDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N6O/c1-4-19-41(20-5-1)58-48-27-10-12-29-50(48)59(51-30-13-11-28-49(51)58)42-35-37-45(38-36-42)65-67-54-31-18-34-57(62(54)73-65)71-55-32-16-14-25-46(55)52-39-40-53-47-26-15-17-33-56(47)72(61(53)60(52)71)66-69-63(43-21-6-2-7-22-43)68-64(70-66)44-23-8-3-9-24-44/h1-40H.

What are the key properties of 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole?

7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole has a molecular weight of 933.09 g/mol, XLogP of 16.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-2-[4-(10-phenylanthracen-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 166582829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).