3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine

C45H31N3S — CID 142356882

IUPAC3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine
SMILES[H]/N=C(/C=C(\Nn1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H31N3S/c46-40(32-24-22-31(23-25-32)30-12-3-1-4-13-30)29-41(33-14-5-2-6-15-33)47-48-42-20-9-7-16-36(42)39-28-34(26-27-43(39)48)35-18-11-19-38-37-17-8-10-21-44(37)49-45(35)38/h1-29,46-47H/b41-29-,46-40-
InChIKeyDXNOUEFUYZYTBW-DHKZYGDBSA-N
MW645.83 g/mol
LogP12.15
Rot. Bonds7

About 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine

3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine (PubChem CID 142356882) has the molecular formula C45H31N3S and a molecular weight of 645.83 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine
PubChem CID142356882
Molecular FormulaC45H31N3S
Molecular Weight645.83 g/mol
Exact Mass645.22
IUPAC Name3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine
SMILES[H]/N=C(/C=C(\Nn1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H31N3S/c46-40(32-24-22-31(23-25-32)30-12-3-1-4-13-30)29-41(33-14-5-2-6-15-33)47-48-42-20-9-7-16-36(42)39-28-34(26-27-43(39)48)35-18-11-19-38-37-17-8-10-21-44(37)49-45(35)38/h1-29,46-47H/b41-29-,46-40-
InChIKeyDXNOUEFUYZYTBW-DHKZYGDBSA-N
XLogP12.15
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine
CID 144925982
N-[(Z)-3-imino-1,3-diphenylprop-1-enyl]-3-(9-naphthalen-1-yl-6-phenylcarbazol-3-yl)-6-phenylcarbazol-9-amine
CID 139309354
N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide
CID 139307555
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
CID 71005186
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
9-(4-dibenzothiophen-4-ylphenyl)-5-(3-phenylphenyl)-3-[9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 139319601
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
(Z)-N-[1-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]ethyl]-2-(2-methylcyclobutyl)-1-(4-phenylphenyl)ethenamine
CID 90070912
benzene;(Z)-3-imino-3-phenyl-1-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)phenyl]phenyl]prop-1-en-1-amine
CID 142293873
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine?
The IUPAC name of 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine (CID 142356882) is 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine.
What is the SMILES notation for 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine?
The canonical SMILES for 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine is [H]/N=C(/C=C(\Nn1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21)c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine?
The InChIKey is DXNOUEFUYZYTBW-DHKZYGDBSA-N. The full InChI is InChI=1S/C45H31N3S/c46-40(32-24-22-31(23-25-32)30-12-3-1-4-13-30)29-41(33-14-5-2-6-15-33)47-48-42-20-9-7-16-36(42)39-28-34(26-27-43(39)48)35-18-11-19-38-37-17-8-10-21-44(37)49-45(35)38/h1-29,46-47H/b41-29-,46-40-.
What are the key properties of 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine?
3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine has a molecular weight of 645.83 g/mol, XLogP of 12.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine is sourced from PubChem (CID 142356882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).