(E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine

C38H35N — CID 144785411

IUPAC(E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine
SMILESC=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)C1(C)CC=C=C1c1ccc(-c2ccccc2C)c(C)c1
InChIInChI=1S/C38H35N/c1-27-15-12-13-20-34(27)35-23-22-33(25-29(35)3)36-21-14-24-38(36,5)30(4)39-37(32-18-10-7-11-19-32)26-28(2)31-16-8-6-9-17-31/h6-20,22-23,25-26H,4,24H2,1-3,5H3/b28-26+,39-37+
InChIKeyKYEVASAZLFBWAO-WOORDVQASA-N
MW505.71 g/mol
LogP10.03
Rot. Bonds7

About (E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine

(E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine (PubChem CID 144785411) has the molecular formula C38H35N and a molecular weight of 505.71 g/mol. Its IUPAC name is (E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine
PubChem CID144785411
Molecular FormulaC38H35N
Molecular Weight505.71 g/mol
Exact Mass505.28
IUPAC Name(E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine
SMILESC=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)C1(C)CC=C=C1c1ccc(-c2ccccc2C)c(C)c1
InChIInChI=1S/C38H35N/c1-27-15-12-13-20-34(27)35-23-22-33(25-29(35)3)36-21-14-24-38(36,5)30(4)39-37(32-18-10-7-11-19-32)26-28(2)31-16-8-6-9-17-31/h6-20,22-23,25-26H,4,24H2,1-3,5H3/b28-26+,39-37+
InChIKeyKYEVASAZLFBWAO-WOORDVQASA-N
XLogP10.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine with MolForge

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Related Compounds

1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
CID 143905972
(E)-N-[1-[4-(4-methylphenyl)phenyl]ethenyl]-3-(4-naphthalen-1-ylphenyl)-1-phenylbut-2-en-1-imine
CID 166864208
(E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine
CID 144730553
(E)-3-[4-(2,3-dimethylphenyl)phenyl]but-2-enoic acid
CID 82092013
9,9-dimethyl-1-[4-methyl-2-[(3E)-4-phenylpenta-1,3-dien-2-yl]phenyl]fluorene
CID 153369732
acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene
CID 144868341
(E)-3,4-dimethyl-1-phenyl-N-(1-phenylethenyl)pent-2-en-1-imine
CID 142539028
(E)-3-[4-methoxy-3-(2-methylphenyl)phenyl]but-2-enoic acid
CID 82544129
N-[(3E)-4-phenylpenta-1,3-dien-2-yl]aniline
CID 167145828
1-(1-chloroethenyl)-4-(2-methylphenyl)benzene
CID 156825612
3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
CID 54131093
methyl 3-[6-(2-methylphenyl)quinolin-3-yl]but-2-enoate
CID 66579090

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine?
The IUPAC name of (E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine (CID 144785411) is (E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine.
What is the SMILES notation for (E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine?
The canonical SMILES for (E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine is C=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)C1(C)CC=C=C1c1ccc(-c2ccccc2C)c(C)c1.
What is the InChIKey of (E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine?
The InChIKey is KYEVASAZLFBWAO-WOORDVQASA-N. The full InChI is InChI=1S/C38H35N/c1-27-15-12-13-20-34(27)35-23-22-33(25-29(35)3)36-21-14-24-38(36,5)30(4)39-37(32-18-10-7-11-19-32)26-28(2)31-16-8-6-9-17-31/h6-20,22-23,25-26H,4,24H2,1-3,5H3/b28-26+,39-37+.
What are the key properties of (E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine?
(E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine has a molecular weight of 505.71 g/mol, XLogP of 10.03, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[1-methyl-2-[3-methyl-4-(2-methylphenyl)phenyl]cyclopenta-2,3-dien-1-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine is sourced from PubChem (CID 144785411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).