3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane

C45H35N3O — CID 142550958

IUPAC3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane
SMILESC=c1/c(=C(\N=C(/C)c2ccccc2)c2cccc(C#N)c2)oc2c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cccc12.CC
InChIInChI=1S/C43H29N3O.C2H6/c1-28-35-21-12-22-36(32-16-11-18-34(26-32)46-39-23-8-6-19-37(39)38-20-7-9-24-40(38)46)43(35)47-42(28)41(33-17-10-13-30(25-33)27-44)45-29(2)31-14-4-3-5-15-31;1-2/h3-26H,1H2,2H3;1-2H3/b42-41+,45-29+;
InChIKeyKKURMEQKTDONFH-FQMXFREPSA-N
MW633.80 g/mol
LogP10.17
Rot. Bonds5

About 3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane

3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane (PubChem CID 142550958) has the molecular formula C45H35N3O and a molecular weight of 633.80 g/mol. Its IUPAC name is 3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane.

Molecular Properties

Compound Name3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane
PubChem CID142550958
Molecular FormulaC45H35N3O
Molecular Weight633.80 g/mol
Exact Mass633.28
IUPAC Name3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane
SMILESC=c1/c(=C(\N=C(/C)c2ccccc2)c2cccc(C#N)c2)oc2c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cccc12.CC
InChIInChI=1S/C43H29N3O.C2H6/c1-28-35-21-12-22-36(32-16-11-18-34(26-32)46-39-23-8-6-19-37(39)38-20-7-9-24-40(38)46)43(35)47-42(28)41(33-17-10-13-30(25-33)27-44)45-29(2)31-14-4-3-5-15-31;1-2/h3-26H,1H2,2H3;1-2H3/b42-41+,45-29+;
InChIKeyKKURMEQKTDONFH-FQMXFREPSA-N
XLogP10.17
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine
CID 142551379
3-(6-carbazol-9-yldibenzofuran-4-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 144782067
3-[3-[4-(7-dibenzofuran-4-yl-9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile
CID 129087220
9-[3-carbazol-9-yl-5-[2-[2-[2-(3-cyanophenyl)phenyl]phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 121312489
7-dibenzofuran-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 126580289
9-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 118650216
3-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 126580295
3-[6-[9-(2,5-diphenylphenyl)carbazol-3-yl]-9-(3-phenylphenyl)carbazol-4-yl]benzonitrile
CID 139319666
ethane;[(2E)-penta-2,4-dien-2-yl]benzene;9-[3-[8-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-4-yl]phenyl]carbazole
CID 144644357
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
2-carbazol-9-yl-6-(3-carbazol-9-ylphenyl)benzonitrile
CID 138653750
9-[3-[3-(3-cyanophenyl)-2-dibenzothiophen-1-ylphenyl]phenyl]carbazole-3-carbonitrile
CID 154963049

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane?
The IUPAC name of 3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane (CID 142550958) is 3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane.
What is the SMILES notation for 3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane?
The canonical SMILES for 3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane is C=c1/c(=C(\N=C(/C)c2ccccc2)c2cccc(C#N)c2)oc2c(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cccc12.CC.
What is the InChIKey of 3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane?
The InChIKey is KKURMEQKTDONFH-FQMXFREPSA-N. The full InChI is InChI=1S/C43H29N3O.C2H6/c1-28-35-21-12-22-36(32-16-11-18-34(26-32)46-39-23-8-6-19-37(39)38-20-7-9-24-40(38)46)43(35)47-42(28)41(33-17-10-13-30(25-33)27-44)45-29(2)31-14-4-3-5-15-31;1-2/h3-26H,1H2,2H3;1-2H3/b42-41+,45-29+;.
What are the key properties of 3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane?
3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane has a molecular weight of 633.80 g/mol, XLogP of 10.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane is sourced from PubChem (CID 142550958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).