11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole

C64H40N4 — CID 174179607

About 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole

11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole (PubChem CID 174179607) has the molecular formula C64H40N4 and a molecular weight of 865.05 g/mol. Its IUPAC name is 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
• PubChem CID: 174179607
• Molecular Formula: C64H40N4
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.33
• IUPAC Name: 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cc(-c7ccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)cc7)nc(-c7ccccc7)n6)c5c43)cc2)cc1
• InChI: InChI=1S/C64H40N4/c1-3-15-41(16-4-1)42-31-34-47(35-32-42)67-59-25-13-11-23-53(59)55-37-38-56-54-24-12-14-26-60(54)68(63(56)62(55)67)61-40-58(65-64(66-61)45-17-5-2-6-18-45)44-29-27-43(28-30-44)46-33-36-52-50-21-8-7-19-48(50)49-20-9-10-22-51(49)57(52)39-46/h1-40H
• InChIKey: XIKGBEWXQXSQQJ-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole?

The IUPAC name of 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole (CID 174179607) is 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole.

What is the SMILES notation for 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole?

The canonical SMILES for 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole is c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cc(-c7ccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)cc7)nc(-c7ccccc7)n6)c5c43)cc2)cc1.

What is the InChIKey of 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole?

The InChIKey is XIKGBEWXQXSQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4/c1-3-15-41(16-4-1)42-31-34-47(35-32-42)67-59-25-13-11-23-53(59)55-37-38-56-54-24-12-14-26-60(54)68(63(56)62(55)67)61-40-58(65-64(66-61)45-17-5-2-6-18-45)44-29-27-43(28-30-44)46-33-36-52-50-21-8-7-19-48(50)49-20-9-10-22-51(49)57(52)39-46/h1-40H.

What are the key properties of 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole?

11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole has a molecular weight of 865.05 g/mol, XLogP of 16.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-phenylphenyl)-12-[2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]indolo[2,3-a]carbazole is sourced from PubChem (CID 174179607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).