2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine

C94H62N4S4 — CID 159090908

About 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine

2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine (PubChem CID 159090908) has the molecular formula C94H62N4S4 and a molecular weight of 1375.83 g/mol. Its IUPAC name is 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
• PubChem CID: 159090908
• Molecular Formula: C94H62N4S4
• Molecular Weight: 1375.83 g/mol
• Exact Mass: 1374.39
• IUPAC Name: 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5cccc6sc7ccccc7c56)cc34)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5ccccc45)cc23)cc1
• InChI: InChI=1S/C48H32N2S2.C46H30N2S2/c1-4-13-33(14-5-1)34-23-25-37(26-24-34)49(35-15-6-2-7-16-35)39-27-29-40-42-31-38(28-30-45(42)52-47(40)32-39)50(36-17-8-3-9-18-36)43-20-12-22-46-48(43)41-19-10-11-21-44(41)51-46;1-3-14-32(15-4-1)47(33-16-5-2-6-17-33)35-22-26-40-41-28-34(24-27-44(41)50-46(40)29-35)48(42-20-11-13-31-12-7-8-18-37(31)42)36-23-25-39-38-19-9-10-21-43(38)49-45(39)30-36/h1-32H;1-30H
• InChIKey: KCAVQCJESGFVIN-UHFFFAOYSA-N
• XLogP: 29.54
• TPSA: 12.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1375.83
LogP ≤ 5	29.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine?

The IUPAC name of 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine (CID 159090908) is 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine.

What is the SMILES notation for 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine?

The canonical SMILES for 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5cccc6sc7ccccc7c56)cc34)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2ccc(N(c4ccc5c(c4)sc4ccccc45)c4cccc5ccccc45)cc23)cc1.

What is the InChIKey of 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine?

The InChIKey is KCAVQCJESGFVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S2.C46H30N2S2/c1-4-13-33(14-5-1)34-23-25-37(26-24-34)49(35-15-6-2-7-16-35)39-27-29-40-42-31-38(28-30-45(42)52-47(40)32-39)50(36-17-8-3-9-18-36)43-20-12-22-46-48(43)41-19-10-11-21-44(41)51-46;1-3-14-32(15-4-1)47(33-16-5-2-6-17-33)35-22-26-40-41-28-34(24-27-44(41)50-46(40)29-35)48(42-20-11-13-31-12-7-8-18-37(31)42)36-23-25-39-38-19-9-10-21-43(38)49-45(39)30-36/h1-32H;1-30H.

What are the key properties of 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine?

2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine has a molecular weight of 1375.83 g/mol, XLogP of 29.54, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine is sourced from PubChem (CID 159090908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).