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

C45H31N3S — CID 144925982

IUPAC3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine
SMILES[H]/N=C(/C=C\Nn1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C45H31N3S/c46-41(34-23-21-33(22-24-34)32-19-17-31(18-20-32)30-9-2-1-3-10-30)27-28-47-48-42-15-6-4-11-37(42)40-29-35(25-26-43(40)48)36-13-8-14-39-38-12-5-7-16-44(38)49-45(36)39/h1-29,46-47H/b28-27-,46-41-
InChIKeyMDBZGSNRWWVFLR-HQUPQUGYSA-N
MW645.83 g/mol
LogP12.29
Rot. Bonds7

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

3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine (PubChem CID 144925982) 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-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine
PubChem CID144925982
Molecular FormulaC45H31N3S
Molecular Weight645.83 g/mol
Exact Mass645.22
IUPAC Name3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine
SMILES[H]/N=C(/C=C\Nn1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C45H31N3S/c46-41(34-23-21-33(22-24-34)32-19-17-31(18-20-32)30-9-2-1-3-10-30)27-28-47-48-42-15-6-4-11-37(42)40-29-35(25-26-43(40)48)36-13-8-14-39-38-12-5-7-16-44(38)49-45(36)39/h1-29,46-47H/b28-27-,46-41-
InChIKeyMDBZGSNRWWVFLR-HQUPQUGYSA-N
XLogP12.29
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 ≤ 512.29
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-1-phenyl-3-(4-phenylphenyl)prop-1-enyl]carbazol-9-amine
CID 142356882
(Z)-N-(2-dibenzothiophen-4-ylcarbazol-9-yl)-3-[3-(4-phenylphenyl)phenyl]prop-1-ene-1,3-diamine
CID 144925989
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
N-[[(2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)amino]-phenylmethylidene]benzenecarboximidamide
CID 139307555
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
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
3-dibenzothiophen-4-yl-9-(2,6-diphenyl-4-pyridinyl)carbazole
CID 155793691
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159577303

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine?
The IUPAC name of 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine (CID 144925982) is 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine.
What is the SMILES notation for 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine?
The canonical SMILES for 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine is [H]/N=C(/C=C\Nn1c2ccccc2c2cc(-c3cccc4c3sc3ccccc34)ccc21)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine?
The InChIKey is MDBZGSNRWWVFLR-HQUPQUGYSA-N. The full InChI is InChI=1S/C45H31N3S/c46-41(34-23-21-33(22-24-34)32-19-17-31(18-20-32)30-9-2-1-3-10-30)27-28-47-48-42-15-6-4-11-37(42)40-29-35(25-26-43(40)48)36-13-8-14-39-38-12-5-7-16-44(38)49-45(36)39/h1-29,46-47H/b28-27-,46-41-.
What are the key properties of 3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine?
3-dibenzothiophen-4-yl-N-[(Z)-3-imino-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine has a molecular weight of 645.83 g/mol, XLogP of 12.29, 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-3-[4-(4-phenylphenyl)phenyl]prop-1-enyl]carbazol-9-amine is sourced from PubChem (CID 144925982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).