(Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine

C51H42N2S — CID 90070912

About (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine

(Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine (PubChem CID 90070912) has the molecular formula C51H42N2S and a molecular weight of 714.98 g/mol. Its IUPAC name is (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine.

Molecular Properties

• Compound Name: (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine
• PubChem CID: 90070912
• Molecular Formula: C51H42N2S
• Molecular Weight: 714.98 g/mol
• Exact Mass: 714.31
• IUPAC Name: (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine
• SMILES: CC(N/C(=C\C1CCC1C)c1ccc(-c2ccccc2)cc1)c1cccc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1
• InChI: InChI=1S/C51H42N2S/c1-33-22-23-38(33)32-47(37-26-24-36(25-27-37)35-12-4-3-5-13-35)52-34(2)39-14-10-15-41(30-39)53-48-20-8-6-16-43(48)46-31-40(28-29-49(46)53)42-18-11-19-45-44-17-7-9-21-50(44)54-51(42)45/h3-21,24-34,38,52H,22-23H2,1-2H3/b47-32-
• InChIKey: LQLLIRCQWZCFDM-WPGMWTCCSA-N
• XLogP: 14.22
• TPSA: 16.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.98
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine?

The IUPAC name of (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine (CID 90070912) is (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine.

What is the SMILES notation for (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine?

The canonical SMILES for (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine is CC(N/C(=C\C1CCC1C)c1ccc(-c2ccccc2)cc1)c1cccc(-n2c3ccccc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)c1.

What is the InChIKey of (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine?

The InChIKey is LQLLIRCQWZCFDM-WPGMWTCCSA-N. The full InChI is InChI=1S/C51H42N2S/c1-33-22-23-38(33)32-47(37-26-24-36(25-27-37)35-12-4-3-5-13-35)52-34(2)39-14-10-15-41(30-39)53-48-20-8-6-16-43(48)46-31-40(28-29-49(46)53)42-18-11-19-45-44-17-7-9-21-50(44)54-51(42)45/h3-21,24-34,38,52H,22-23H2,1-2H3/b47-32-.

What are the key properties of (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine?

(Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine has a molecular weight of 714.98 g/mol, XLogP of 14.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine is sourced from PubChem (CID 90070912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).