(2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile

C45H40N2O2 — CID 160663476

IUPAC(2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C(/C=C/c1ccc(CCCCC)cc1)c1ccc(C(=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc2)cc1
InChIInChI=1S/C45H40N2O2/c1-5-6-8-11-33-14-16-34(17-15-33)18-31-42(43(32-46)47-2)35-19-21-37(22-20-35)44(36-12-9-7-10-13-36)45(38-23-27-40(48-3)28-24-38)39-25-29-41(49-4)30-26-39/h7,9-10,12-31H,5-6,8,11H2,1,3-4H3/b31-18+,43-42-
InChIKeyXKFUCPQZWXOUKI-VSBFOGQWSA-N
MW640.83 g/mol
LogP11.31
Rot. Bonds13

About (2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile

(2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile (PubChem CID 160663476) has the molecular formula C45H40N2O2 and a molecular weight of 640.83 g/mol. Its IUPAC name is (2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile
PubChem CID160663476
Molecular FormulaC45H40N2O2
Molecular Weight640.83 g/mol
Exact Mass640.31
IUPAC Name(2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C(/C=C/c1ccc(CCCCC)cc1)c1ccc(C(=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc2)cc1
InChIInChI=1S/C45H40N2O2/c1-5-6-8-11-33-14-16-34(17-15-33)18-31-42(43(32-46)47-2)35-19-21-37(22-20-35)44(36-12-9-7-10-13-36)45(38-23-27-40(48-3)28-24-38)39-25-29-41(49-4)30-26-39/h7,9-10,12-31H,5-6,8,11H2,1,3-4H3/b31-18+,43-42-
InChIKeyXKFUCPQZWXOUKI-VSBFOGQWSA-N
XLogP11.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812
3-(4-hexylphenyl)prop-2-enenitrile
CID 169484163
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
4-(benzylideneamino)aniline;4-[(4-hexylphenyl)iminomethyl]aniline;4-[(4-isocyanophenyl)methylideneamino]aniline;4-[(4-methoxyphenyl)methylideneamino]aniline;propane
CID 160601186
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
2-[(E)-1-(4-methoxyphenyl)pent-1-en-3-ylidene]propanedinitrile
CID 139080239

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile (CID 160663476) is (2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile is [C-]#[N+]/C(C#N)=C(/C=C/c1ccc(CCCCC)cc1)c1ccc(C(=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc2)cc1.
What is the InChIKey of (2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile?
The InChIKey is XKFUCPQZWXOUKI-VSBFOGQWSA-N. The full InChI is InChI=1S/C45H40N2O2/c1-5-6-8-11-33-14-16-34(17-15-33)18-31-42(43(32-46)47-2)35-19-21-37(22-20-35)44(36-12-9-7-10-13-36)45(38-23-27-40(48-3)28-24-38)39-25-29-41(49-4)30-26-39/h7,9-10,12-31H,5-6,8,11H2,1,3-4H3/b31-18+,43-42-.
What are the key properties of (2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile?
(2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile has a molecular weight of 640.83 g/mol, XLogP of 11.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-2-isocyano-5-(4-pentylphenyl)penta-2,4-dienenitrile is sourced from PubChem (CID 160663476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).