7-(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-(4-phenylphenyl)dibenzothiophen-3-amine

C42H26N2S — CID 118188163

About 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine

7-(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-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 118188163) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine
• PubChem CID: 118188163
• Molecular Formula: C42H26N2S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.18
• IUPAC Name: 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine
• SMILES: c1ccc(-c2ccc(Nc3ccc4c(c3)sc3cc(-c5cc6c7ccccc7n7c8ccccc8c(c5)c67)ccc34)cc2)cc1
• InChI: InChI=1S/C42H26N2S/c1-2-8-26(9-3-1)27-14-17-30(18-15-27)43-31-19-21-35-34-20-16-28(24-40(34)45-41(35)25-31)29-22-36-32-10-4-6-12-38(32)44-39-13-7-5-11-33(39)37(23-29)42(36)44/h1-25,43H
• InChIKey: CUHPOBFWAPWEQT-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 16.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine?

The IUPAC name of 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine (CID 118188163) is 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine.

What is the SMILES notation for 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine?

The canonical SMILES for 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccc(Nc3ccc4c(c3)sc3cc(-c5cc6c7ccccc7n7c8ccccc8c(c5)c67)ccc34)cc2)cc1.

What is the InChIKey of 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine?

The InChIKey is CUHPOBFWAPWEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-2-8-26(9-3-1)27-14-17-30(18-15-27)43-31-19-21-35-34-20-16-28(24-40(34)45-41(35)25-31)29-22-36-32-10-4-6-12-38(32)44-39-13-7-5-11-33(39)37(23-29)42(36)44/h1-25,43H.

What are the key properties of 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine?

7-(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-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 590.75 g/mol, XLogP of 12.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(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-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 118188163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).