(2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine

C54H40N4S — CID 142313981

IUPAC(2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine
SMILESC=Cc1c(/C=C\C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c(c3)C(=N\Cc3ccccc3)/C(=C(\N=C)c3ccccc3)S4)ccc2n1-c1ccccc1
InChIInChI=1S/C54H40N4S/c1-4-17-42-44-32-38(26-29-49(44)57(47(42)5-2)40-22-13-8-14-23-40)39-27-30-50-45(33-39)43-24-15-16-25-48(43)58(50)41-28-31-51-46(34-41)53(56-35-36-18-9-6-10-19-36)54(59-51)52(55-3)37-20-11-7-12-21-37/h4-34H,2-3,35H2,1H3/b17-4-,54-52+,56-53+
InChIKeyWQNBENVTBLSNMN-OIMJFDGYSA-N
MW777.01 g/mol
LogP14.24
Rot. Bonds9

About (2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine

(2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine (PubChem CID 142313981) has the molecular formula C54H40N4S and a molecular weight of 777.01 g/mol. Its IUPAC name is (2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine.

Molecular Properties

Compound Name(2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine
PubChem CID142313981
Molecular FormulaC54H40N4S
Molecular Weight777.01 g/mol
Exact Mass776.30
IUPAC Name(2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine
SMILESC=Cc1c(/C=C\C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c(c3)C(=N\Cc3ccccc3)/C(=C(\N=C)c3ccccc3)S4)ccc2n1-c1ccccc1
InChIInChI=1S/C54H40N4S/c1-4-17-42-44-32-38(26-29-49(44)57(47(42)5-2)40-22-13-8-14-23-40)39-27-30-50-45(33-39)43-24-15-16-25-48(43)58(50)41-28-31-51-46(34-41)53(56-35-36-18-9-6-10-19-36)54(59-51)52(55-3)37-20-11-7-12-21-37/h4-34H,2-3,35H2,1H3/b17-4-,54-52+,56-53+
InChIKeyWQNBENVTBLSNMN-OIMJFDGYSA-N
XLogP14.24
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.01
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine with MolForge

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Related Compounds

3-[2-ethenyl-1-[4-(4-phenylphenyl)phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-(2-phenylphenyl)carbazole
CID 177063540
ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole
CID 177063270
9-(3,5-dibromophenyl)-3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazole
CID 145163222
9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
N-[4-[4-(N-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)-9-phenylcarbazol-3-amine
CID 130309344
ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
CID 138534156
ethane;3-[6-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]-9,10-diphenylanthracen-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 143933879
2-ethenyl-1,10-diphenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-a]carbazole
CID 138736833
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile
CID 155022535
4-N-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 137384769

Frequently Asked Questions

What is the IUPAC name of (2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine?
The IUPAC name of (2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine (CID 142313981) is (2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine.
What is the SMILES notation for (2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine?
The canonical SMILES for (2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine is C=Cc1c(/C=C\C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4c(c3)C(=N\Cc3ccccc3)/C(=C(\N=C)c3ccccc3)S4)ccc2n1-c1ccccc1.
What is the InChIKey of (2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine?
The InChIKey is WQNBENVTBLSNMN-OIMJFDGYSA-N. The full InChI is InChI=1S/C54H40N4S/c1-4-17-42-44-32-38(26-29-49(44)57(47(42)5-2)40-22-13-8-14-23-40)39-27-30-50-45(33-39)43-24-15-16-25-48(43)58(50)41-28-31-51-46(34-41)53(56-35-36-18-9-6-10-19-36)54(59-51)52(55-3)37-20-11-7-12-21-37/h4-34H,2-3,35H2,1H3/b17-4-,54-52+,56-53+.
What are the key properties of (2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine?
(2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine has a molecular weight of 777.01 g/mol, XLogP of 14.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine is sourced from PubChem (CID 142313981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).