N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine

C43H34N2O — CID 142551379

IUPACN-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine
SMILESC=c1/c(=C(\N=C(/C)c2ccccc2)c2ccc(C)cc2)oc2c(-c3cccc(-n4c5c(c6ccccc64)CCC=C5)c3)cccc12
InChIInChI=1S/C43H34N2O/c1-28-23-25-32(26-24-28)41(44-30(3)31-13-5-4-6-14-31)42-29(2)35-19-12-20-36(43(35)46-42)33-15-11-16-34(27-33)45-39-21-9-7-17-37(39)38-18-8-10-22-40(38)45/h4-7,9-17,19-27H,2,8,18H2,1,3H3/b42-41+,44-30+
InChIKeyHAEZPEIXGWLVRL-HUUBYDLPSA-N
MW594.76 g/mol
LogP9.39
Rot. Bonds5

About N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine

N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine (PubChem CID 142551379) has the molecular formula C43H34N2O and a molecular weight of 594.76 g/mol. Its IUPAC name is N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine.

Molecular Properties

Compound NameN-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine
PubChem CID142551379
Molecular FormulaC43H34N2O
Molecular Weight594.76 g/mol
Exact Mass594.27
IUPAC NameN-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine
SMILESC=c1/c(=C(\N=C(/C)c2ccccc2)c2ccc(C)cc2)oc2c(-c3cccc(-n4c5c(c6ccccc64)CCC=C5)c3)cccc12
InChIInChI=1S/C43H34N2O/c1-28-23-25-32(26-24-28)41(44-30(3)31-13-5-4-6-14-31)42-29(2)35-19-12-20-36(43(35)46-42)33-15-11-16-34(27-33)45-39-21-9-7-17-37(39)38-18-8-10-22-40(38)45/h4-7,9-17,19-27H,2,8,18H2,1,3H3/b42-41+,44-30+
InChIKeyHAEZPEIXGWLVRL-HUUBYDLPSA-N
XLogP9.39
TPSA30.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-[7-(3-carbazol-9-ylphenyl)-3-methylidene-1-benzofuran-2-ylidene]-(1-phenylethylideneamino)methyl]benzonitrile;ethane
CID 142550958
3-[8-(3-carbazol-9-ylphenyl)-6-(3,4-dihydrocarbazol-9-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 163750237
6-[3-(4-methylphenyl)phenyl]-9-(3-phenylphenyl)-3,4-dihydrocarbazole
CID 144639948
N-[4-[3-(3,4-dihydrocarbazol-9-yl)phenyl]phenyl]-4-phenylaniline
CID 146356785
5,11-bis(3-phenylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 123303994
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
9-[3-[3-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]-3,4-dihydrocarbazole
CID 174291367
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-(1,3,5-triazin-2-yl)phenyl]-3,4-dihydrocarbazole
CID 175358566
1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene
CID 145272796
9-(3-anthracen-9-ylphenyl)-3-(8,9-dihydrodibenzofuran-4-yl)carbazole
CID 87171652
5,11-bis(4-methylphenyl)-7,8-dihydroindolo[3,2-b]carbazole
CID 71134727

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine?
The IUPAC name of N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine (CID 142551379) is N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine.
What is the SMILES notation for N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine?
The canonical SMILES for N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine is C=c1/c(=C(\N=C(/C)c2ccccc2)c2ccc(C)cc2)oc2c(-c3cccc(-n4c5c(c6ccccc64)CCC=C5)c3)cccc12.
What is the InChIKey of N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine?
The InChIKey is HAEZPEIXGWLVRL-HUUBYDLPSA-N. The full InChI is InChI=1S/C43H34N2O/c1-28-23-25-32(26-24-28)41(44-30(3)31-13-5-4-6-14-31)42-29(2)35-19-12-20-36(43(35)46-42)33-15-11-16-34(27-33)45-39-21-9-7-17-37(39)38-18-8-10-22-40(38)45/h4-7,9-17,19-27H,2,8,18H2,1,3H3/b42-41+,44-30+.
What are the key properties of N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine?
N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine has a molecular weight of 594.76 g/mol, XLogP of 9.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[7-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylidene-1-benzofuran-2-ylidene]-(4-methylphenyl)methyl]-1-phenylethanimine is sourced from PubChem (CID 142551379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).