3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C36H23N — CID 118361110

About 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 118361110) has the molecular formula C36H23N and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• PubChem CID: 118361110
• Molecular Formula: C36H23N
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.18
• IUPAC Name: 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6ccc5c43)cc2)cc1
• InChI: InChI=1S/C36H23N/c1-2-10-24(11-3-1)25-18-21-27(22-19-25)37-33-17-9-8-16-31(33)35-30-15-7-6-14-29(30)34-28-13-5-4-12-26(28)20-23-32(34)36(35)37/h1-23H
• InChIKey: VJKRIKMFKPWYMZ-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The IUPAC name of 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 118361110) is 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

What is the SMILES notation for 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The canonical SMILES for 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6ccc5c43)cc2)cc1.

What is the InChIKey of 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

The InChIKey is VJKRIKMFKPWYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N/c1-2-10-24(11-3-1)25-18-21-27(22-19-25)37-33-17-9-8-16-31(33)35-30-15-7-6-14-29(30)34-28-13-5-4-12-26(28)20-23-32(34)36(35)37/h1-23H.

What are the key properties of 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?

3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 469.59 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 118361110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).