N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine

C48H30N2S — CID 118188127

About N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine

N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 118188127) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

• Compound Name: N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
• PubChem CID: 118188127
• Molecular Formula: C48H30N2S
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.21
• IUPAC Name: N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1
• InChI: InChI=1S/C48H30N2S/c1-2-10-31(11-3-1)32-18-22-35(23-19-32)49(37-26-27-47-41(30-37)40-14-6-9-17-46(40)51-47)36-24-20-33(21-25-36)34-28-42-38-12-4-7-15-44(38)50-45-16-8-5-13-39(45)43(29-34)48(42)50/h1-30H
• InChIKey: ASKXAERTLFTOSZ-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 7.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?

The IUPAC name of N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine (CID 118188127) is N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine.

What is the SMILES notation for N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?

The canonical SMILES for N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4cc5c6ccccc6n6c7ccccc7c(c4)c56)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc1.

What is the InChIKey of N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?

The InChIKey is ASKXAERTLFTOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-10-31(11-3-1)32-18-22-35(23-19-32)49(37-26-27-47-41(30-37)40-14-6-9-17-46(40)51-47)36-24-20-33(21-25-36)34-28-42-38-12-4-7-15-44(38)50-45-16-8-5-13-39(45)43(29-34)48(42)50/h1-30H.

What are the key properties of N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine?

N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 666.85 g/mol, XLogP of 14.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 118188127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).