ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine

C46H53N3 — CID 144969066

IUPACethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine
SMILESC=C(/N=C(C)\C(/C=C\C)=C\C)c1ccccc1.C=C/C=C\C(=C(C)C)c1nc(-c2ccc(C(=C)C)cc2)nc(-c2ccccc2)c1C.CC
InChIInChI=1S/C28H28N2.C16H19N.C2H6/c1-7-8-14-25(20(4)5)27-21(6)26(23-12-10-9-11-13-23)29-28(30-27)24-17-15-22(16-18-24)19(2)3;1-5-10-15(6-2)13(3)17-14(4)16-11-8-7-9-12-16;1-2/h7-18H,1-2H2,3-6H3;5-12H,4H2,1-3H3;1-2H3/b14-8-;10-5-,15-6+,17-13+;
InChIKeyZVHQFDGBUMKIHQ-NSCMTDKUSA-N
MW647.95 g/mol
LogP13.35
Rot. Bonds10

About ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine

ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine (PubChem CID 144969066) has the molecular formula C46H53N3 and a molecular weight of 647.95 g/mol. Its IUPAC name is ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Nameethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine
PubChem CID144969066
Molecular FormulaC46H53N3
Molecular Weight647.95 g/mol
Exact Mass647.42
IUPAC Nameethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine
SMILESC=C(/N=C(C)\C(/C=C\C)=C\C)c1ccccc1.C=C/C=C\C(=C(C)C)c1nc(-c2ccc(C(=C)C)cc2)nc(-c2ccccc2)c1C.CC
InChIInChI=1S/C28H28N2.C16H19N.C2H6/c1-7-8-14-25(20(4)5)27-21(6)26(23-12-10-9-11-13-23)29-28(30-27)24-17-15-22(16-18-24)19(2)3;1-5-10-15(6-2)13(3)17-14(4)16-11-8-7-9-12-16;1-2/h7-18H,1-2H2,3-6H3;5-12H,4H2,1-3H3;1-2H3/b14-8-;10-5-,15-6+,17-13+;
InChIKeyZVHQFDGBUMKIHQ-NSCMTDKUSA-N
XLogP13.35
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.95
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine?
The IUPAC name of ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine (CID 144969066) is ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine.
What is the SMILES notation for ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine?
The canonical SMILES for ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine is C=C(/N=C(C)\C(/C=C\C)=C\C)c1ccccc1.C=C/C=C\C(=C(C)C)c1nc(-c2ccc(C(=C)C)cc2)nc(-c2ccccc2)c1C.CC.
What is the InChIKey of ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine?
The InChIKey is ZVHQFDGBUMKIHQ-NSCMTDKUSA-N. The full InChI is InChI=1S/C28H28N2.C16H19N.C2H6/c1-7-8-14-25(20(4)5)27-21(6)26(23-12-10-9-11-13-23)29-28(30-27)24-17-15-22(16-18-24)19(2)3;1-5-10-15(6-2)13(3)17-14(4)16-11-8-7-9-12-16;1-2/h7-18H,1-2H2,3-6H3;5-12H,4H2,1-3H3;1-2H3/b14-8-;10-5-,15-6+,17-13+;.
What are the key properties of ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine?
ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine has a molecular weight of 647.95 g/mol, XLogP of 13.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z,3E)-3-ethylidene-N-(1-phenylethenyl)hex-4-en-2-imine;5-methyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]-6-phenyl-2-(4-prop-1-en-2-ylphenyl)pyrimidine is sourced from PubChem (CID 144969066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).