18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C57H40N2 — CID 129129374

About 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 129129374) has the molecular formula C57H40N2 and a molecular weight of 752.96 g/mol. Its IUPAC name is 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 129129374
• Molecular Formula: C57H40N2
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.32
• IUPAC Name: 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
• SMILES: CC1(C)c2nc(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)c3)nc(-c3ccccc3)c2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C57H40N2/c1-57(2)53-50-31-15-13-29-48(50)47-28-12-14-30-49(47)51(53)52-54(39-22-10-5-11-23-39)58-56(59-55(52)57)43-27-17-25-41(33-43)40-24-16-26-42(32-40)46-35-44(37-18-6-3-7-19-37)34-45(36-46)38-20-8-4-9-21-38/h3-36H,1-2H3
• InChIKey: KSKHYMNTQWGUJG-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 129129374) is 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is CC1(C)c2nc(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)c3)nc(-c3ccccc3)c2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is KSKHYMNTQWGUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2/c1-57(2)53-50-31-15-13-29-48(50)47-28-12-14-30-49(47)51(53)52-54(39-22-10-5-11-23-39)58-56(59-55(52)57)43-27-17-25-41(33-43)40-24-16-26-42(32-40)46-35-44(37-18-6-3-7-19-37)34-45(36-46)38-20-8-4-9-21-38/h3-36H,1-2H3.

What are the key properties of 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 752.96 g/mol, XLogP of 15.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 129129374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).