(Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine

C30H29N — CID 89105735

IUPAC(Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine
SMILES[H]/N=C/C(=C\C1=C(c2ccc(C)cc2)C=C[C@@](C)(c2ccc(C)cc2)C1)c1ccccc1
InChIInChI=1S/C30H29N/c1-22-9-13-25(14-10-22)29-17-18-30(3,28-15-11-23(2)12-16-28)20-26(29)19-27(21-31)24-7-5-4-6-8-24/h4-19,21,31H,20H2,1-3H3/b27-19+,31-21+/t30-/m1/s1
InChIKeyLCAJOTCUSZIFFM-YVBWKKQRSA-N
MW403.57 g/mol
LogP7.71
Rot. Bonds5

About (Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine

(Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine (PubChem CID 89105735) has the molecular formula C30H29N and a molecular weight of 403.57 g/mol. Its IUPAC name is (Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine
PubChem CID89105735
Molecular FormulaC30H29N
Molecular Weight403.57 g/mol
Exact Mass403.23
IUPAC Name(Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine
SMILES[H]/N=C/C(=C\C1=C(c2ccc(C)cc2)C=C[C@@](C)(c2ccc(C)cc2)C1)c1ccccc1
InChIInChI=1S/C30H29N/c1-22-9-13-25(14-10-22)29-17-18-30(3,28-15-11-23(2)12-16-28)20-26(29)19-27(21-31)24-7-5-4-6-8-24/h4-19,21,31H,20H2,1-3H3/b27-19+,31-21+/t30-/m1/s1
InChIKeyLCAJOTCUSZIFFM-YVBWKKQRSA-N
XLogP7.71
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine?
The IUPAC name of (Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine (CID 89105735) is (Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine.
What is the SMILES notation for (Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine?
The canonical SMILES for (Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine is [H]/N=C/C(=C\C1=C(c2ccc(C)cc2)C=C[C@@](C)(c2ccc(C)cc2)C1)c1ccccc1.
What is the InChIKey of (Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine?
The InChIKey is LCAJOTCUSZIFFM-YVBWKKQRSA-N. The full InChI is InChI=1S/C30H29N/c1-22-9-13-25(14-10-22)29-17-18-30(3,28-15-11-23(2)12-16-28)20-26(29)19-27(21-31)24-7-5-4-6-8-24/h4-19,21,31H,20H2,1-3H3/b27-19+,31-21+/t30-/m1/s1.
What are the key properties of (Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine?
(Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine has a molecular weight of 403.57 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5S)-5-methyl-2,5-bis(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-2-phenylprop-2-en-1-imine is sourced from PubChem (CID 89105735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).