1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene

C67H65NO2 — CID 145348312

IUPAC1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene
SMILESC=CC(/C=C\C=C/C)=N\c1ccccc1C.C=Cc1ccccc1C.Cc1ccc(C(=O)c2cc(-c3ccc(C)cc3)c(C(=O)c3ccc(C)cc3)cc2-c2ccccc2)cc1.Cc1ccccc1C
InChIInChI=1S/C35H28O2.C15H17N.C9H10.C8H10/c1-23-9-15-27(16-10-23)31-22-32(34(36)28-17-11-24(2)12-18-28)30(26-7-5-4-6-8-26)21-33(31)35(37)29-19-13-25(3)14-20-29;1-4-6-7-11-14(5-2)16-15-12-9-8-10-13(15)3;1-3-9-7-5-4-6-8(9)2;1-7-5-3-4-6-8(7)2/h4-22H,1-3H3;4-12H,2H2,1,3H3;3-7H,1H2,2H3;3-6H,1-2H3/b;6-4-,11-7-,16-14+;;
InChIKeyFLPODBCSPHAQAO-DJCXDLEDSA-N
MW916.26 g/mol
LogP17.74
Rot. Bonds11

About 1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene

1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene (PubChem CID 145348312) has the molecular formula C67H65NO2 and a molecular weight of 916.26 g/mol. Its IUPAC name is 1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene.

Molecular Properties

Compound Name1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene
PubChem CID145348312
Molecular FormulaC67H65NO2
Molecular Weight916.26 g/mol
Exact Mass915.50
IUPAC Name1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene
SMILESC=CC(/C=C\C=C/C)=N\c1ccccc1C.C=Cc1ccccc1C.Cc1ccc(C(=O)c2cc(-c3ccc(C)cc3)c(C(=O)c3ccc(C)cc3)cc2-c2ccccc2)cc1.Cc1ccccc1C
InChIInChI=1S/C35H28O2.C15H17N.C9H10.C8H10/c1-23-9-15-27(16-10-23)31-22-32(34(36)28-17-11-24(2)12-18-28)30(26-7-5-4-6-8-26)21-33(31)35(37)29-19-13-25(3)14-20-29;1-4-6-7-11-14(5-2)16-15-12-9-8-10-13(15)3;1-3-9-7-5-4-6-8(9)2;1-7-5-3-4-6-8(7)2/h4-22H,1-3H3;4-12H,2H2,1,3H3;3-7H,1H2,2H3;3-6H,1-2H3/b;6-4-,11-7-,16-14+;;
InChIKeyFLPODBCSPHAQAO-DJCXDLEDSA-N
XLogP17.74
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.26
LogP ≤ 517.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene?
The IUPAC name of 1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene (CID 145348312) is 1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene.
What is the SMILES notation for 1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene?
The canonical SMILES for 1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene is C=CC(/C=C\C=C/C)=N\c1ccccc1C.C=Cc1ccccc1C.Cc1ccc(C(=O)c2cc(-c3ccc(C)cc3)c(C(=O)c3ccc(C)cc3)cc2-c2ccccc2)cc1.Cc1ccccc1C.
What is the InChIKey of 1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene?
The InChIKey is FLPODBCSPHAQAO-DJCXDLEDSA-N. The full InChI is InChI=1S/C35H28O2.C15H17N.C9H10.C8H10/c1-23-9-15-27(16-10-23)31-22-32(34(36)28-17-11-24(2)12-18-28)30(26-7-5-4-6-8-26)21-33(31)35(37)29-19-13-25(3)14-20-29;1-4-6-7-11-14(5-2)16-15-12-9-8-10-13(15)3;1-3-9-7-5-4-6-8(9)2;1-7-5-3-4-6-8(7)2/h4-22H,1-3H3;4-12H,2H2,1,3H3;3-7H,1H2,2H3;3-6H,1-2H3/b;6-4-,11-7-,16-14+;;.
What are the key properties of 1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene?
1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene has a molecular weight of 916.26 g/mol, XLogP of 17.74, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-methylbenzene;[4-(4-methylbenzoyl)-5-(4-methylphenyl)-2-phenylphenyl]-(4-methylphenyl)methanone;(4Z,6Z)-N-(2-methylphenyl)octa-1,4,6-trien-3-imine;1,2-xylene is sourced from PubChem (CID 145348312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).