N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline

C31H33N — CID 135248185

IUPACN-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline
SMILESC1=CCCC(N(C2=CCC(CC3=CCCCC=C3)C2)c2ccc(-c3ccccc3)cc2)=C1
InChIInChI=1S/C31H33N/c1-2-6-12-25(11-5-1)23-26-17-20-31(24-26)32(29-15-9-4-10-16-29)30-21-18-28(19-22-30)27-13-7-3-8-14-27/h3-5,7-9,11-15,18-22,26H,1-2,6,10,16-17,23-24H2
InChIKeySVFGSQXYCXADQX-UHFFFAOYSA-N
MW419.61 g/mol
LogP8.74
Rot. Bonds6

About N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline

N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline (PubChem CID 135248185) has the molecular formula C31H33N and a molecular weight of 419.61 g/mol. Its IUPAC name is N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline.

Molecular Properties

Compound NameN-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline
PubChem CID135248185
Molecular FormulaC31H33N
Molecular Weight419.61 g/mol
Exact Mass419.26
IUPAC NameN-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline
SMILESC1=CCCC(N(C2=CCC(CC3=CCCCC=C3)C2)c2ccc(-c3ccccc3)cc2)=C1
InChIInChI=1S/C31H33N/c1-2-6-12-25(11-5-1)23-26-17-20-31(24-26)32(29-15-9-4-10-16-29)30-21-18-28(19-22-30)27-13-7-3-8-14-27/h3-5,7-9,11-15,18-22,26H,1-2,6,10,16-17,23-24H2
InChIKeySVFGSQXYCXADQX-UHFFFAOYSA-N
XLogP8.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466
2-N-cyclohexa-1,3-dien-1-yl-8-N-phenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 135189546
N-cyclohexa-1,3-dien-1-yl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-9H-fluoren-3-amine
CID 137469184
N-cyclohexa-1,3-dien-1-yl-4-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 134171912
4-[4-(N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 170235681
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline
CID 170319221
N-[4-[4-(N-[4-[4-[N-cyclohexa-1,3-dien-1-yl-4-[4-(3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl]phenyl]-3-methyl-N-(3-methylcyclohexa-2,4-dien-1-yl)aniline
CID 154936997
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
CID 163765036
N-cyclohexa-1,3-dien-1-yl-N-(4-methylphenyl)naphthalen-1-amine
CID 129170977

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline?
The IUPAC name of N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline (CID 135248185) is N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline.
What is the SMILES notation for N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline?
The canonical SMILES for N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline is C1=CCCC(N(C2=CCC(CC3=CCCCC=C3)C2)c2ccc(-c3ccccc3)cc2)=C1.
What is the InChIKey of N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline?
The InChIKey is SVFGSQXYCXADQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N/c1-2-6-12-25(11-5-1)23-26-17-20-31(24-26)32(29-15-9-4-10-16-29)30-21-18-28(19-22-30)27-13-7-3-8-14-27/h3-5,7-9,11-15,18-22,26H,1-2,6,10,16-17,23-24H2.
What are the key properties of N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline?
N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline has a molecular weight of 419.61 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclohepta-1,6-dien-1-ylmethyl)cyclopenten-1-yl]-N-cyclohexa-1,3-dien-1-yl-4-phenylaniline is sourced from PubChem (CID 135248185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).