4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C85H53N5 — CID 165080129

About 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 165080129) has the molecular formula C85H53N5 and a molecular weight of 1144.39 g/mol. Its IUPAC name is 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• PubChem CID: 165080129
• Molecular Formula: C85H53N5
• Molecular Weight: 1144.39 g/mol
• Exact Mass: 1143.43
• IUPAC Name: 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• SMILES: N#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)cc2)cc1.c1cc(-c2cc3ccccc3c3ccccc23)cc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1
• InChI: InChI=1S/C44H28N4.C41H25N/c45-29-30-15-17-31(18-16-30)32-19-21-33(22-20-32)38-27-28-39(41-14-8-7-13-40(38)41)34-23-25-37(26-24-34)44-47-42(35-9-3-1-4-10-35)46-43(48-44)36-11-5-2-6-12-36;1-5-16-32-26(10-1)20-22-36-39(37-23-21-27-11-2-6-17-33(27)41(37)42-40(32)36)30-14-9-13-28(24-30)38-25-29-12-3-4-15-31(29)34-18-7-8-19-35(34)38/h1-28H;1-25H
• InChIKey: UZCHCMPZOBNBCB-UHFFFAOYSA-N
• XLogP: 22.23
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.39
LogP ≤ 5	22.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The IUPAC name of 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 165080129) is 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

What is the SMILES notation for 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The canonical SMILES for 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is N#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)cc2)cc1.c1cc(-c2cc3ccccc3c3ccccc23)cc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1.

What is the InChIKey of 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

The InChIKey is UZCHCMPZOBNBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.C41H25N/c45-29-30-15-17-31(18-16-30)32-19-21-33(22-20-32)38-27-28-39(41-14-8-7-13-40(38)41)34-23-25-37(26-24-34)44-47-42(35-9-3-1-4-10-35)46-43(48-44)36-11-5-2-6-12-36;1-5-16-32-26(10-1)20-22-36-39(37-23-21-27-11-2-6-17-33(27)41(37)42-40(32)36)30-14-9-13-28(24-30)38-25-29-12-3-4-15-31(29)34-18-7-8-19-35(34)38/h1-28H;1-25H.

What are the key properties of 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?

4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 1144.39 g/mol, XLogP of 22.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 165080129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).