9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C43H30N2 — CID 126501127

About 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 126501127) has the molecular formula C43H30N2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 126501127
• Molecular Formula: C43H30N2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.24
• IUPAC Name: 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: Cc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cccc(-c6ccc(-c7ccccc7)cc6)c5)c4ccc32)cc1
• InChI: InChI=1S/C43H30N2/c1-29-18-24-34(25-19-29)44-38-16-7-5-14-36(38)42-40(44)26-27-41-43(42)37-15-6-8-17-39(37)45(41)35-13-9-12-33(28-35)32-22-20-31(21-23-32)30-10-3-2-4-11-30/h2-28H,1H3
• InChIKey: RSDUYFDVJIQTRN-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 126501127) is 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Cc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cccc(-c6ccc(-c7ccccc7)cc6)c5)c4ccc32)cc1.

What is the InChIKey of 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is RSDUYFDVJIQTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2/c1-29-18-24-34(25-19-29)44-38-16-7-5-14-36(38)42-40(44)26-27-41-43(42)37-15-6-8-17-39(37)45(41)35-13-9-12-33(28-35)32-22-20-31(21-23-32)30-10-3-2-4-11-30/h2-28H,1H3.

What are the key properties of 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 574.73 g/mol, XLogP of 11.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 126501127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).