14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene

C39H29N3 — CID 130181153

About 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene

14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene (PubChem CID 130181153) has the molecular formula C39H29N3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene.

Molecular Properties

• Compound Name: 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
• PubChem CID: 130181153
• Molecular Formula: C39H29N3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.24
• IUPAC Name: 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
• SMILES: C1=Cc2c(n(C3C=Cc4ccccc4N3)c3ccc4c(c5ccccc5n4-c4ccccc4-c4ccccc4)c23)CC1
• InChI: InChI=1S/C39H29N3/c1-2-12-26(13-3-1)28-15-5-9-19-32(28)41-33-20-10-6-16-29(33)38-35(41)23-24-36-39(38)30-17-7-11-21-34(30)42(36)37-25-22-27-14-4-8-18-31(27)40-37/h1-10,12-20,22-25,37,40H,11,21H2
• InChIKey: CICIAJYYKMBNIB-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 21.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?

The IUPAC name of 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene (CID 130181153) is 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene.

What is the SMILES notation for 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?

The canonical SMILES for 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene is C1=Cc2c(n(C3C=Cc4ccccc4N3)c3ccc4c(c5ccccc5n4-c4ccccc4-c4ccccc4)c23)CC1.

What is the InChIKey of 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?

The InChIKey is CICIAJYYKMBNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3/c1-2-12-26(13-3-1)28-15-5-9-19-32(28)41-33-20-10-6-16-29(33)38-35(41)23-24-36-39(38)30-17-7-11-21-34(30)42(36)37-25-22-27-14-4-8-18-31(27)40-37/h1-10,12-20,22-25,37,40H,11,21H2.

What are the key properties of 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?

14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene has a molecular weight of 539.68 g/mol, XLogP of 10.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1,2-dihydroquinolin-2-yl)-9-(2-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene is sourced from PubChem (CID 130181153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).