N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane

C36H53N — CID 143010060

IUPACN-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane
SMILESC1=CCCC(C2=C(Nc3ccc(-c4ccccc4)cc3)CCC=C2)=C1.CC.CC.CCC(C)(C)C(C)C
InChIInChI=1S/C24H23N.C8H18.2C2H6/c1-3-9-19(10-4-1)20-15-17-22(18-16-20)25-24-14-8-7-13-23(24)21-11-5-2-6-12-21;1-6-8(4,5)7(2)3;2*1-2/h1-5,7,9-11,13,15-18,25H,6,8,12,14H2;7H,6H2,1-5H3;2*1-2H3
InChIKeyOXNQYUUVFUEMOO-UHFFFAOYSA-N
MW499.83 g/mol
LogP11.78
Rot. Bonds6

About N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane

N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane (PubChem CID 143010060) has the molecular formula C36H53N and a molecular weight of 499.83 g/mol. Its IUPAC name is N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane.

Molecular Properties

Compound NameN-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane
PubChem CID143010060
Molecular FormulaC36H53N
Molecular Weight499.83 g/mol
Exact Mass499.42
IUPAC NameN-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane
SMILESC1=CCCC(C2=C(Nc3ccc(-c4ccccc4)cc3)CCC=C2)=C1.CC.CC.CCC(C)(C)C(C)C
InChIInChI=1S/C24H23N.C8H18.2C2H6/c1-3-9-19(10-4-1)20-15-17-22(18-16-20)25-24-14-8-7-13-23(24)21-11-5-2-6-12-21;1-6-8(4,5)7(2)3;2*1-2/h1-5,7,9-11,13,15-18,25H,6,8,12,14H2;7H,6H2,1-5H3;2*1-2H3
InChIKeyOXNQYUUVFUEMOO-UHFFFAOYSA-N
XLogP11.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.83
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane?
The IUPAC name of N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane (CID 143010060) is N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane.
What is the SMILES notation for N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane?
The canonical SMILES for N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane is C1=CCCC(C2=C(Nc3ccc(-c4ccccc4)cc3)CCC=C2)=C1.CC.CC.CCC(C)(C)C(C)C.
What is the InChIKey of N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane?
The InChIKey is OXNQYUUVFUEMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N.C8H18.2C2H6/c1-3-9-19(10-4-1)20-15-17-22(18-16-20)25-24-14-8-7-13-23(24)21-11-5-2-6-12-21;1-6-8(4,5)7(2)3;2*1-2/h1-5,7,9-11,13,15-18,25H,6,8,12,14H2;7H,6H2,1-5H3;2*1-2H3.
What are the key properties of N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane?
N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane has a molecular weight of 499.83 g/mol, XLogP of 11.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylaniline;ethane;2,3,3-trimethylpentane is sourced from PubChem (CID 143010060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).