2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine

C45H44N2S — CID 144626590

IUPAC2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine
SMILESCCn1c2ccccc2c2cc(/C(C)=C(/c3ccc(C)cc3C)C3Sc4c(ccc5c4C(C)CC=C5)C3N(C)c3ccccc3)ccc21
InChIInChI=1S/C45H44N2S/c1-7-47-39-19-12-11-18-36(39)38-27-33(22-25-40(38)47)31(5)42(35-23-20-28(2)26-30(35)4)45-43(46(6)34-16-9-8-10-17-34)37-24-21-32-15-13-14-29(3)41(32)44(37)48-45/h8-13,15-27,29,43,45H,7,14H2,1-6H3/b42-31-
InChIKeyHHEQBTAYOCESRS-QZJDNAQXSA-N
MW644.93 g/mol
LogP12.23
Rot. Bonds6

About 2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine

2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine (PubChem CID 144626590) has the molecular formula C45H44N2S and a molecular weight of 644.93 g/mol. Its IUPAC name is 2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine.

Molecular Properties

Compound Name2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine
PubChem CID144626590
Molecular FormulaC45H44N2S
Molecular Weight644.93 g/mol
Exact Mass644.32
IUPAC Name2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine
SMILESCCn1c2ccccc2c2cc(/C(C)=C(/c3ccc(C)cc3C)C3Sc4c(ccc5c4C(C)CC=C5)C3N(C)c3ccccc3)ccc21
InChIInChI=1S/C45H44N2S/c1-7-47-39-19-12-11-18-36(39)38-27-33(22-25-40(38)47)31(5)42(35-23-20-28(2)26-30(35)4)45-43(46(6)34-16-9-8-10-17-34)37-24-21-32-15-13-14-29(3)41(32)44(37)48-45/h8-13,15-27,29,43,45H,7,14H2,1-6H3/b42-31-
InChIKeyHHEQBTAYOCESRS-QZJDNAQXSA-N
XLogP12.23
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.93
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine with MolForge

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Related Compounds

9-ethyl-4,6-dimethyl-3,4-dihydrocarbazole
CID 142206508
9-ethylcarbazole-3-carboxylic acid
CID 4912869
9-ethyl-3-[(E)-2-(9-ethylcarbazol-3-yl)-1,2-diphenylethenyl]carbazole
CID 102220131
9-ethyl-N,N-dimethylcarbazole-3-carboxamide
CID 163964567
9-ethyl-2-methylcarbazole
CID 19788789
9-ethylcarbazole-3-carboxylate
CID 7148416
(9-ethyl-6-methylcarbazol-3-yl)-phenylmethanone;(9-ethyl-6-methylcarbazol-3-yl)-(2,4,6-trimethylphenyl)methanone;methane
CID 160533610
[(Z)-1-[6-(2,4-dimethylbenzoyl)-9-ethylcarbazol-3-yl]ethylideneamino] acetate
CID 91545614
[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone
CID 177399395
9-ethyl-N-[4-[10-[4-(N-(9-ethylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N-phenylcarbazol-3-amine;9-ethyl-N-[4-[10-[4-(N-(9-ethylcarbazol-3-yl)anilino)phenyl]-3-methylanthracen-9-yl]phenyl]-N-phenylcarbazol-3-amine;9-methyl-N-[4-[3-methyl-10-[4-(N-(9-methylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N-phenylcarbazol-3-amine
CID 158145528
9-ethyl-N-[4-[10-[4-(N-(9-ethylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N-phenylcarbazol-3-amine;9-methyl-N-[4-[10-[4-(N-(9-methylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N-phenylcarbazol-3-amine;9-methyl-N-[4-[3-methyl-10-[4-(N-(9-methylcarbazol-3-yl)anilino)phenyl]anthracen-9-yl]phenyl]-N-phenylcarbazol-3-amine
CID 159034254
(9-ethylcarbazol-3-yl)-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 154001612

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine?
The IUPAC name of 2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine (CID 144626590) is 2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine.
What is the SMILES notation for 2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine?
The canonical SMILES for 2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine is CCn1c2ccccc2c2cc(/C(C)=C(/c3ccc(C)cc3C)C3Sc4c(ccc5c4C(C)CC=C5)C3N(C)c3ccccc3)ccc21.
What is the InChIKey of 2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine?
The InChIKey is HHEQBTAYOCESRS-QZJDNAQXSA-N. The full InChI is InChI=1S/C45H44N2S/c1-7-47-39-19-12-11-18-36(39)38-27-33(22-25-40(38)47)31(5)42(35-23-20-28(2)26-30(35)4)45-43(46(6)34-16-9-8-10-17-34)37-24-21-32-15-13-14-29(3)41(32)44(37)48-45/h8-13,15-27,29,43,45H,7,14H2,1-6H3/b42-31-.
What are the key properties of 2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine?
2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine has a molecular weight of 644.93 g/mol, XLogP of 12.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(2,4-dimethylphenyl)-2-(9-ethylcarbazol-3-yl)prop-1-enyl]-N,9-dimethyl-N-phenyl-2,3,8,9-tetrahydrobenzo[g][1]benzothiol-3-amine is sourced from PubChem (CID 144626590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).