(3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine

C44H32N2O2 — CID 102453863

IUPAC(3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine
SMILESCc1ccc(C(/C(=C2\O/C(=N/c3ccccc3)c3ccccc32)c2ccc(C)cc2)=C2/O/C(=N\c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C44H32N2O2/c1-29-21-25-31(26-22-29)39(41-35-17-9-11-19-37(35)43(47-41)45-33-13-5-3-6-14-33)40(32-27-23-30(2)24-28-32)42-36-18-10-12-20-38(36)44(48-42)46-34-15-7-4-8-16-34/h3-28H,1-2H3/b41-39-,42-40-,45-43-,46-44+
InChIKeyHESIBBUHTUGECN-ZOBMCHBKSA-N
MW620.75 g/mol
LogP10.96
Rot. Bonds5

About (3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine

(3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine (PubChem CID 102453863) has the molecular formula C44H32N2O2 and a molecular weight of 620.75 g/mol. Its IUPAC name is (3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine.

Molecular Properties

Compound Name(3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine
PubChem CID102453863
Molecular FormulaC44H32N2O2
Molecular Weight620.75 g/mol
Exact Mass620.25
IUPAC Name(3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine
SMILESCc1ccc(C(/C(=C2\O/C(=N/c3ccccc3)c3ccccc32)c2ccc(C)cc2)=C2/O/C(=N\c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C44H32N2O2/c1-29-21-25-31(26-22-29)39(41-35-17-9-11-19-37(35)43(47-41)45-33-13-5-3-6-14-33)40(32-27-23-30(2)24-28-32)42-36-18-10-12-20-38(36)44(48-42)46-34-15-7-4-8-16-34/h3-28H,1-2H3/b41-39-,42-40-,45-43-,46-44+
InChIKeyHESIBBUHTUGECN-ZOBMCHBKSA-N
XLogP10.96
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine with MolForge

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Related Compounds

benzoic acid;4-methylbenzoic acid
CID 71272637
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CID 71518983
(NZ)-N-[(4-methylphenyl)-phenylmethylidene]hydroxylamine
CID 6303063
1-[(E)-1,2-dibromo-2-phenylethenyl]-4-methylbenzene
CID 101391865
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
1-[diazo(phenyl)methyl]-4-methylbenzene
CID 12641746
1-[(Z)-1-chloro-2-(4-methylphenyl)-2-phenylethenyl]-4-methylbenzene
CID 100919311
9-[bis(4-methylphenyl)methylidene]xanthene
CID 15914606
[3-[(4-methylphenyl)diazenyl]phenyl]-phenylmethanone
CID 134953272
1-(2,2-difluoro-1-phenylethenyl)-4-methylbenzene
CID 101461718
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
CID 143180234
benzene;bis(1,4-xylene)
CID 159472747

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine?
The IUPAC name of (3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine (CID 102453863) is (3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine.
What is the SMILES notation for (3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine?
The canonical SMILES for (3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine is Cc1ccc(C(/C(=C2\O/C(=N/c3ccccc3)c3ccccc32)c2ccc(C)cc2)=C2/O/C(=N\c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine?
The InChIKey is HESIBBUHTUGECN-ZOBMCHBKSA-N. The full InChI is InChI=1S/C44H32N2O2/c1-29-21-25-31(26-22-29)39(41-35-17-9-11-19-37(35)43(47-41)45-33-13-5-3-6-14-33)40(32-27-23-30(2)24-28-32)42-36-18-10-12-20-38(36)44(48-42)46-34-15-7-4-8-16-34/h3-28H,1-2H3/b41-39-,42-40-,45-43-,46-44+.
What are the key properties of (3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine?
(3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine has a molecular weight of 620.75 g/mol, XLogP of 10.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine is sourced from PubChem (CID 102453863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).