21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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

C49H34N2 — CID 129129338

About 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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

21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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 129129338) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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: 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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: 129129338
• Molecular Formula: C49H34N2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.27
• IUPAC Name: 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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(-c5ccccc5)c4)c3)nc(-c3cccc4ccccc34)c2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C49H34N2/c1-49(2)45-41-27-11-9-25-39(41)38-24-8-10-26-40(38)43(45)44-46(42-28-14-18-32-17-6-7-23-37(32)42)50-48(51-47(44)49)36-22-13-21-35(30-36)34-20-12-19-33(29-34)31-15-4-3-5-16-31/h3-30H,1-2H3
• InChIKey: ADWKZAJCUUXYJU-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	12.91
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 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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 129129338) is 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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(-c5ccccc5)c4)c3)nc(-c3cccc4ccccc34)c2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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 ADWKZAJCUUXYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-49(2)45-41-27-11-9-25-39(41)38-24-8-10-26-40(38)43(45)44-46(42-28-14-18-32-17-6-7-23-37(32)42)50-48(51-47(44)49)36-22-13-21-35(30-36)34-20-12-19-33(29-34)31-15-4-3-5-16-31/h3-30H,1-2H3.

What are the key properties of 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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?

21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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 650.83 g/mol, XLogP of 12.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)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 129129338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).