3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine

C66H43N3S2 — CID 134275264

About 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine

3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 134275264) has the molecular formula C66H43N3S2 and a molecular weight of 942.23 g/mol. Its IUPAC name is 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
• PubChem CID: 134275264
• Molecular Formula: C66H43N3S2
• Molecular Weight: 942.23 g/mol
• Exact Mass: 941.29
• IUPAC Name: 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4cc5c6ccccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)c3)cc2)cc1
• InChI: InChI=1S/C66H43N3S2/c1-5-19-44(20-6-1)45-33-35-50(36-34-45)67(47-21-7-2-8-22-47)52-39-46(40-53(41-52)68(48-23-9-3-10-24-48)51-37-38-56-55-28-14-17-31-61(55)70-63(56)42-51)58-43-59-54-27-13-16-30-60(54)69(49-25-11-4-12-26-49)65(59)64-57-29-15-18-32-62(57)71-66(58)64/h1-43H
• InChIKey: OCMOQEDZXAJRCE-UHFFFAOYSA-N
• XLogP: 19.79
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.23
LogP ≤ 5	19.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine?

The IUPAC name of 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine (CID 134275264) is 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine?

The canonical SMILES for 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4cc5c6ccccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc(N(c4ccccc4)c4ccc5c(c4)sc4ccccc45)c3)cc2)cc1.

What is the InChIKey of 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine?

The InChIKey is OCMOQEDZXAJRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43N3S2/c1-5-19-44(20-6-1)45-33-35-50(36-34-45)67(47-21-7-2-8-22-47)52-39-46(40-53(41-52)68(48-23-9-3-10-24-48)51-37-38-56-55-28-14-17-31-61(55)70-63(56)42-51)58-43-59-54-27-13-16-30-60(54)69(49-25-11-4-12-26-49)65(59)64-57-29-15-18-32-62(57)71-66(58)64/h1-43H.

What are the key properties of 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine?

3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 942.23 g/mol, XLogP of 19.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 134275264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).