4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine

C44H59F2N — CID 143072020

IUPAC4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine
SMILESC=C(CC/N=C/C(=C(C(\C)=C\C)/c1ccc(C)cc1)c1ccc(C)cc1)CCC(CCC)CCC.Cc1ccc(C(C)(F)F)cc1C
InChIInChI=1S/C34H47N.C10H12F2/c1-8-11-30(12-9-2)18-13-28(6)23-24-35-25-33(31-19-14-26(4)15-20-31)34(29(7)10-3)32-21-16-27(5)17-22-32;1-7-4-5-9(6-8(7)2)10(3,11)12/h10,14-17,19-22,25,30H,6,8-9,11-13,18,23-24H2,1-5,7H3;4-6H,1-3H3/b29-10+,34-33-,35-25+;
InChIKeyWJQSDKDBWCIJOS-RKHQQFBGSA-N
MW639.96 g/mol
LogP13.61
Rot. Bonds15

About 4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine

4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine (PubChem CID 143072020) has the molecular formula C44H59F2N and a molecular weight of 639.96 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine
PubChem CID143072020
Molecular FormulaC44H59F2N
Molecular Weight639.96 g/mol
Exact Mass639.46
IUPAC Name4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine
SMILESC=C(CC/N=C/C(=C(C(\C)=C\C)/c1ccc(C)cc1)c1ccc(C)cc1)CCC(CCC)CCC.Cc1ccc(C(C)(F)F)cc1C
InChIInChI=1S/C34H47N.C10H12F2/c1-8-11-30(12-9-2)18-13-28(6)23-24-35-25-33(31-19-14-26(4)15-20-31)34(29(7)10-3)32-21-16-27(5)17-22-32;1-7-4-5-9(6-8(7)2)10(3,11)12/h10,14-17,19-22,25,30H,6,8-9,11-13,18,23-24H2,1-5,7H3;4-6H,1-3H3/b29-10+,34-33-,35-25+;
InChIKeyWJQSDKDBWCIJOS-RKHQQFBGSA-N
XLogP13.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.96
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 118717331
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine
CID 118717332
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-fluorophenyl)methanimine
CID 118717299
1-naphthalen-1-yl-N-[3-[3-(trifluoromethyl)phenyl]propyl]ethanimine
CID 58915479
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine
CID 91408250
Phenylmethylidene-[[2-phenyl-6-[4-(trifluoromethyl)phenyl]phenyl]methylidene]azanium
CID 101682882
(3S,4R)-1-butyl-3,4-diphenyl-6-(trifluoromethyl)-3,4-dihydroisoquinoline
CID 138975073
N-(9-Anthracenylmethylene)methanamine
CID 12484162
1-(2,4,6-trimethylphenyl)-N-[2-[(2,4,6-trimethylphenyl)methylideneamino]cyclohexyl]methanimine
CID 21337637
1-anthracen-9-yl-N-ethylmethanimine
CID 101069422
N-[3-[4-(4-fluorophenyl)phenyl]butyl]-1-phenylmethanimine
CID 20302851
N-[1-(2,4-difluorophenyl)ethyl]-1-(2,5-dimethylphenyl)methanimine
CID 22483047

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine?
The IUPAC name of 4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine (CID 143072020) is 4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine.
What is the SMILES notation for 4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine?
The canonical SMILES for 4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine is C=C(CC/N=C/C(=C(C(\C)=C\C)/c1ccc(C)cc1)c1ccc(C)cc1)CCC(CCC)CCC.Cc1ccc(C(C)(F)F)cc1C.
What is the InChIKey of 4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine?
The InChIKey is WJQSDKDBWCIJOS-RKHQQFBGSA-N. The full InChI is InChI=1S/C34H47N.C10H12F2/c1-8-11-30(12-9-2)18-13-28(6)23-24-35-25-33(31-19-14-26(4)15-20-31)34(29(7)10-3)32-21-16-27(5)17-22-32;1-7-4-5-9(6-8(7)2)10(3,11)12/h10,14-17,19-22,25,30H,6,8-9,11-13,18,23-24H2,1-5,7H3;4-6H,1-3H3/b29-10+,34-33-,35-25+;.
What are the key properties of 4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine?
4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine has a molecular weight of 639.96 g/mol, XLogP of 13.61, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-1,2-dimethylbenzene;(2E,4E)-4-methyl-N-(3-methylidene-6-propylnonyl)-2,3-bis(4-methylphenyl)hexa-2,4-dien-1-imine is sourced from PubChem (CID 143072020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).