(Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline

C58H44N2S — CID 145021121

About (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline

(Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 145021121) has the molecular formula C58H44N2S and a molecular weight of 801.07 g/mol. Its IUPAC name is (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 145021121
• Molecular Formula: C58H44N2S
• Molecular Weight: 801.07 g/mol
• Exact Mass: 800.32
• IUPAC Name: (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline
• SMILES: C/C=C\C.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4c5ccc5c4c4ccccc4n5-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C54H36N2S.C4H8/c1-4-13-37(14-5-1)39-23-29-43(30-24-39)55(44-31-25-40(26-32-44)38-15-6-2-7-16-38)45-33-27-41(28-34-45)46-20-12-21-47-48-35-36-51-52(54(48)57-53(46)47)49-19-10-11-22-50(49)56(51)42-17-8-3-9-18-42;1-3-4-2/h1-36H;3-4H,1-2H3/b;4-3-
• InChIKey: AFLHBIJJSQQDTC-QGAMPUOQSA-N
• XLogP: 17.20
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.07
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 145021121) is (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline is C/C=C\C.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4c5ccc5c4c4ccccc4n5-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline?

The InChIKey is AFLHBIJJSQQDTC-QGAMPUOQSA-N. The full InChI is InChI=1S/C54H36N2S.C4H8/c1-4-13-37(14-5-1)39-23-29-43(30-24-39)55(44-31-25-40(26-32-44)38-15-6-2-7-16-38)45-33-27-41(28-34-45)46-20-12-21-47-48-35-36-51-52(54(48)57-53(46)47)49-19-10-11-22-50(49)56(51)42-17-8-3-9-18-42;1-3-4-2/h1-36H;3-4H,1-2H3/b;4-3-.

What are the key properties of (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline?

(Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 801.07 g/mol, XLogP of 17.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 145021121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).