9-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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 170201902

About 9-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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 170201902) has the molecular formula C43H30N2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 9-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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: 170201902
• Molecular Formula: C43H30N2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.24
• IUPAC Name: 9-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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(-c2ccc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)c3)cc2)cc1
• InChI: InChI=1S/C43H30N2/c1-29-18-20-30(21-19-29)31-22-24-32(25-23-31)33-10-9-13-35(28-33)45-39-17-8-6-15-37(39)43-41(45)27-26-40-42(43)36-14-5-7-16-38(36)44(40)34-11-3-2-4-12-34/h2-28H,1H3
• InChIKey: BKBIHONWAGWKQB-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-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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 170201902) is 9-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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(-c2ccc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)c3)cc2)cc1.

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

What are the key properties of 9-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-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 170201902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).