N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C120H80N4S2 — CID 157292249

About N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 157292249) has the molecular formula C120H80N4S2 and a molecular weight of 1647.15 g/mol. Its IUPAC name is N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 157292249
• Molecular Formula: C120H80N4S2
• Molecular Weight: 1647.15 g/mol
• Exact Mass: 1645.61
• IUPAC Name: N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc3)cc2)c([2H])c1[2H].c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5c5sc6ccccc6c45)cc3)cc2)cc1
• InChI: InChI=1S/2C60H40N2S/c1-5-17-41(18-6-1)43-29-35-48(36-30-43)61(49-37-31-44(32-38-49)42-19-7-2-8-20-42)50-39-33-46(34-40-50)56-55(45-21-9-3-10-22-45)57-51-25-13-15-27-53(51)62(47-23-11-4-12-24-47)59(57)58-52-26-14-16-28-54(52)63-60(56)58;1-5-17-41(18-6-1)43-29-35-48(36-30-43)61(49-37-31-44(32-38-49)42-19-7-2-8-20-42)50-39-33-46(34-40-50)56-55(45-21-9-3-10-22-45)57-51-25-13-15-27-53(51)62(47-23-11-4-12-24-47)59(57)60-58(56)52-26-14-16-28-54(52)63-60/h2*1-40H/i1D,5D,6D,17D,18D
• InChIKey: BAYCEXVNAFGJHF-SSFBYNMYSA-N
• XLogP: 34.58
• TPSA: 16.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1647.15
LogP ≤ 5	34.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 157292249) is N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc3)cc2)c([2H])c1[2H].c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4c(-c5ccccc5)c5c6ccccc6n(-c6ccccc6)c5c5sc6ccccc6c45)cc3)cc2)cc1.

What is the InChIKey of N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is BAYCEXVNAFGJHF-SSFBYNMYSA-N. The full InChI is InChI=1S/2C60H40N2S/c1-5-17-41(18-6-1)43-29-35-48(36-30-43)61(49-37-31-44(32-38-49)42-19-7-2-8-20-42)50-39-33-46(34-40-50)56-55(45-21-9-3-10-22-45)57-51-25-13-15-27-53(51)62(47-23-11-4-12-24-47)59(57)58-52-26-14-16-28-54(52)63-60(56)58;1-5-17-41(18-6-1)43-29-35-48(36-30-43)61(49-37-31-44(32-38-49)42-19-7-2-8-20-42)50-39-33-46(34-40-50)56-55(45-21-9-3-10-22-45)57-51-25-13-15-27-53(51)62(47-23-11-4-12-24-47)59(57)60-58(56)52-26-14-16-28-54(52)63-60/h2*1-40H/i1D,5D,6D,17D,18D;.

What are the key properties of N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 1647.15 g/mol, XLogP of 34.58, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 157292249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).