5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C42H27NO — CID 138612489

About 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 138612489) has the molecular formula C42H27NO and a molecular weight of 561.68 g/mol. Its IUPAC name is 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 138612489
• Molecular Formula: C42H27NO
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.21
• IUPAC Name: 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: c1ccc(-c2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5O7)c4)c3)cc2)cc1
• InChI: InChI=1S/C42H27NO/c1-2-9-28(10-3-1)29-19-21-30(22-20-29)31-11-6-12-32(25-31)33-13-7-14-34(26-33)35-23-24-38-37(27-35)36-15-8-18-41-42(36)43(38)39-16-4-5-17-40(39)44-41/h1-27H
• InChIKey: LNAAGLDERCOMTC-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 138612489) is 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1ccc(-c2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5O7)c4)c3)cc2)cc1.

What is the InChIKey of 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is LNAAGLDERCOMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO/c1-2-9-28(10-3-1)29-19-21-30(22-20-29)31-11-6-12-32(25-31)33-13-7-14-34(26-33)35-23-24-38-37(27-35)36-15-8-18-41-42(36)43(38)39-16-4-5-17-40(39)44-41/h1-27H.

What are the key properties of 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 561.68 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-(4-phenylphenyl)phenyl]phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 138612489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).