acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine

C30H29N3O — CID 142961849

IUPACacetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine
SMILESC#C.C/C=C\C=C(/C)C(c1ccccc1)(c1ccccc1)n1cnc(-c2ccc(OC)nc2)c1
InChIInChI=1S/C28H27N3O.C2H2/c1-4-5-12-22(2)28(24-13-8-6-9-14-24,25-15-10-7-11-16-25)31-20-26(30-21-31)23-17-18-27(32-3)29-19-23;1-2/h4-21H,1-3H3;1-2H/b5-4-,22-12+;
InChIKeyUWCXZWKYQBNGSO-SOXMCPIRSA-N
MW447.58 g/mol
LogP6.52
Rot. Bonds7

About acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine

acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine (PubChem CID 142961849) has the molecular formula C30H29N3O and a molecular weight of 447.58 g/mol. Its IUPAC name is acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine.

Molecular Properties

Compound Nameacetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine
PubChem CID142961849
Molecular FormulaC30H29N3O
Molecular Weight447.58 g/mol
Exact Mass447.23
IUPAC Nameacetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine
SMILESC#C.C/C=C\C=C(/C)C(c1ccccc1)(c1ccccc1)n1cnc(-c2ccc(OC)nc2)c1
InChIInChI=1S/C28H27N3O.C2H2/c1-4-5-12-22(2)28(24-13-8-6-9-14-24,25-15-10-7-11-16-25)31-20-26(30-21-31)23-17-18-27(32-3)29-19-23;1-2/h4-21H,1-3H3;1-2H/b5-4-,22-12+;
InChIKeyUWCXZWKYQBNGSO-SOXMCPIRSA-N
XLogP6.52
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine?
The IUPAC name of acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine (CID 142961849) is acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine.
What is the SMILES notation for acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine?
The canonical SMILES for acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine is C#C.C/C=C\C=C(/C)C(c1ccccc1)(c1ccccc1)n1cnc(-c2ccc(OC)nc2)c1.
What is the InChIKey of acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine?
The InChIKey is UWCXZWKYQBNGSO-SOXMCPIRSA-N. The full InChI is InChI=1S/C28H27N3O.C2H2/c1-4-5-12-22(2)28(24-13-8-6-9-14-24,25-15-10-7-11-16-25)31-20-26(30-21-31)23-17-18-27(32-3)29-19-23;1-2/h4-21H,1-3H3;1-2H/b5-4-,22-12+;.
What are the key properties of acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine?
acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine has a molecular weight of 447.58 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-methoxy-5-[1-[(2E,4Z)-2-methyl-1,1-diphenylhexa-2,4-dienyl]imidazol-4-yl]pyridine is sourced from PubChem (CID 142961849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).