N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline

C45H37N — CID 155396357

IUPACN-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline
SMILESCC1C=CC=C2C(c3ccccc3)=c3cc(-c4ccc(N(C5=CC=CCC5)c5ccccc5)cc4)ccc3=C(c3ccccc3)C21
InChIInChI=1S/C45H37N/c1-32-15-14-24-41-43(32)45(35-18-8-3-9-19-35)40-30-27-36(31-42(40)44(41)34-16-6-2-7-17-34)33-25-28-39(29-26-33)46(37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-12,14-22,24-32,43H,13,23H2,1H3
InChIKeyCWCVNPATVOCTQM-UHFFFAOYSA-N
MW591.80 g/mol
LogP9.89
Rot. Bonds6

About N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline

N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline (PubChem CID 155396357) has the molecular formula C45H37N and a molecular weight of 591.80 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline
PubChem CID155396357
Molecular FormulaC45H37N
Molecular Weight591.80 g/mol
Exact Mass591.29
IUPAC NameN-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline
SMILESCC1C=CC=C2C(c3ccccc3)=c3cc(-c4ccc(N(C5=CC=CCC5)c5ccccc5)cc4)ccc3=C(c3ccccc3)C21
InChIInChI=1S/C45H37N/c1-32-15-14-24-41-43(32)45(35-18-8-3-9-19-35)40-30-27-36(31-42(40)44(41)34-16-6-2-7-17-34)33-25-28-39(29-26-33)46(37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-12,14-22,24-32,43H,13,23H2,1H3
InChIKeyCWCVNPATVOCTQM-UHFFFAOYSA-N
XLogP9.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
N-cyclohexa-1,3-dien-1-yl-4-[4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 134171912
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
4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
CID 163765036
N-(5-methylcyclohexa-1,3-dien-1-yl)-N-phenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 146294835
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-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-9H-fluoren-3-amine
CID 137469184
1-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-6-phenyl-4a,9a-dihydroanthracen-9-yl]-4a,9b-dihydrodibenzofuran
CID 171420669
1,1'-biphenyl;N-cyclohexa-1,3-dien-1-yl-N-methylaniline;ethane
CID 145203844
N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline
CID 144565283
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
4-[6-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-10b,10c-dihydropyren-1-yl]-N,N-diphenylaniline
CID 89097009

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline (CID 155396357) is N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline is CC1C=CC=C2C(c3ccccc3)=c3cc(-c4ccc(N(C5=CC=CCC5)c5ccccc5)cc4)ccc3=C(c3ccccc3)C21.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline?
The InChIKey is CWCVNPATVOCTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N/c1-32-15-14-24-41-43(32)45(35-18-8-3-9-19-35)40-30-27-36(31-42(40)44(41)34-16-6-2-7-17-34)33-25-28-39(29-26-33)46(37-20-10-4-11-21-37)38-22-12-5-13-23-38/h2-12,14-22,24-32,43H,13,23H2,1H3.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline?
N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline has a molecular weight of 591.80 g/mol, XLogP of 9.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline is sourced from PubChem (CID 155396357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).