1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine

C66H46N4S — CID 164933153

About 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine

1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine (PubChem CID 164933153) has the molecular formula C66H46N4S and a molecular weight of 927.19 g/mol. Its IUPAC name is 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine
• PubChem CID: 164933153
• Molecular Formula: C66H46N4S
• Molecular Weight: 927.19 g/mol
• Exact Mass: 926.34
• IUPAC Name: 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5sc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)cc6c5c4)c3)c2)cc1
• InChI: InChI=1S/C66H46N4S/c1-6-20-49(21-7-1)67(50-22-8-2-9-23-50)54-30-18-31-55(44-54)68(51-24-10-3-11-25-51)56-32-19-33-57(45-56)69(52-26-12-4-13-27-52)58-38-41-66-62(46-58)61-42-47(37-40-65(61)71-66)48-36-39-60-59-34-16-17-35-63(59)70(64(60)43-48)53-28-14-5-15-29-53/h1-46H
• InChIKey: RDBJSMCTIOWIIK-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 14.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.19
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine?

The IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine (CID 164933153) is 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine.

What is the SMILES notation for 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine?

The canonical SMILES for 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5sc6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)cc6c5c4)c3)c2)cc1.

What is the InChIKey of 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine?

The InChIKey is RDBJSMCTIOWIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N4S/c1-6-20-49(21-7-1)67(50-22-8-2-9-23-50)54-30-18-31-55(44-54)68(51-24-10-3-11-25-51)56-32-19-33-57(45-56)69(52-26-12-4-13-27-52)58-38-41-66-62(46-58)61-42-47(37-40-65(61)71-66)48-36-39-60-59-34-16-17-35-63(59)70(64(60)43-48)53-28-14-5-15-29-53/h1-46H.

What are the key properties of 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine?

1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine has a molecular weight of 927.19 g/mol, XLogP of 19.23, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,3-N-triphenyl-3-N-[3-(N-[8-(9-phenylcarbazol-2-yl)dibenzothiophen-2-yl]anilino)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 164933153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).