N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline

C30H33N — CID 143010049

IUPACN-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline
SMILESC=Cc1ccc(-c2ccc(N(C3=CCC(C)(C)C=C3)C3=CC=C(C)C(C)C3)cc2)cc1
InChIInChI=1S/C30H33N/c1-6-24-8-10-25(11-9-24)26-12-15-27(16-13-26)31(28-17-19-30(4,5)20-18-28)29-14-7-22(2)23(3)21-29/h6-19,23H,1,20-21H2,2-5H3
InChIKeyUIBZANASLHRTRH-UHFFFAOYSA-N
MW407.60 g/mol
LogP8.54
Rot. Bonds5

About N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline

N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline (PubChem CID 143010049) has the molecular formula C30H33N and a molecular weight of 407.60 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline
PubChem CID143010049
Molecular FormulaC30H33N
Molecular Weight407.60 g/mol
Exact Mass407.26
IUPAC NameN-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline
SMILESC=Cc1ccc(-c2ccc(N(C3=CCC(C)(C)C=C3)C3=CC=C(C)C(C)C3)cc2)cc1
InChIInChI=1S/C30H33N/c1-6-24-8-10-25(11-9-24)26-12-15-27(16-13-26)31(28-17-19-30(4,5)20-18-28)29-14-7-22(2)23(3)21-29/h6-19,23H,1,20-21H2,2-5H3
InChIKeyUIBZANASLHRTRH-UHFFFAOYSA-N
XLogP8.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline?
The IUPAC name of N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline (CID 143010049) is N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline.
What is the SMILES notation for N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline?
The canonical SMILES for N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline is C=Cc1ccc(-c2ccc(N(C3=CCC(C)(C)C=C3)C3=CC=C(C)C(C)C3)cc2)cc1.
What is the InChIKey of N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline?
The InChIKey is UIBZANASLHRTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N/c1-6-24-8-10-25(11-9-24)26-12-15-27(16-13-26)31(28-17-19-30(4,5)20-18-28)29-14-7-22(2)23(3)21-29/h6-19,23H,1,20-21H2,2-5H3.
What are the key properties of N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline?
N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline has a molecular weight of 407.60 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-(4-ethenylphenyl)aniline is sourced from PubChem (CID 143010049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).