3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline

C42H28N2 — CID 138747385

About 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline

3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 138747385) has the molecular formula C42H28N2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 138747385
• Molecular Formula: C42H28N2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.23
• IUPAC Name: 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)c3)cc2)cc1
• InChI: InChI=1S/C42H28N2/c1-3-12-29(13-4-1)30-22-24-34(25-23-30)43(33-15-5-2-6-16-33)35-17-11-14-31(26-35)32-27-38-36-18-7-9-20-40(36)44-41-21-10-8-19-37(41)39(28-32)42(38)44/h1-28H
• InChIKey: RLGSAIFDHNXPKL-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 7.65 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline (CID 138747385) is 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)c3)cc2)cc1.

What is the InChIKey of 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is RLGSAIFDHNXPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2/c1-3-12-29(13-4-1)30-22-24-34(25-23-30)43(33-15-5-2-6-16-33)35-17-11-14-31(26-35)32-27-38-36-18-7-9-20-40(36)44-41-21-10-8-19-37(41)39(28-32)42(38)44/h1-28H.

What are the key properties of 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline?

3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 560.70 g/mol, XLogP of 11.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 138747385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).