9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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

C42H30N2 — CID 170086624

About 9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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 170086624) has the molecular formula C42H30N2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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: 170086624
• Molecular Formula: C42H30N2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.24
• IUPAC Name: 9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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: C1=CC(n2c3ccccc3c3c4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4ccc32)CC=C1c1ccccc1
• InChI: InChI=1S/C42H30N2/c1-3-11-29(12-4-1)31-19-23-33(24-20-31)43-37-17-9-7-15-35(37)41-39(43)27-28-40-42(41)36-16-8-10-18-38(36)44(40)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-25,27-28,34H,26H2
• InChIKey: RTCQTDCGRXJCPL-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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 170086624) is 9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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 C1=CC(n2c3ccccc3c3c4c5ccccc5n(-c5ccc(-c6ccccc6)cc5)c4ccc32)CC=C1c1ccccc1.

What is the InChIKey of 9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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 RTCQTDCGRXJCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2/c1-3-11-29(12-4-1)31-19-23-33(24-20-31)43-37-17-9-7-15-35(37)41-39(43)27-28-40-42(41)36-16-8-10-18-38(36)44(40)34-25-21-32(22-26-34)30-13-5-2-6-14-30/h1-25,27-28,34H,26H2.

What are the key properties of 9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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 562.72 g/mol, XLogP of 11.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-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 170086624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).