N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline

C50H42N2 — CID 144565283

IUPACN-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline
SMILESCc1ccc(N(C2=CC=CCC2)c2ccccc2)cc1-c1cccc(-c2cc(N(c3ccccc3)c3ccccc3)ccc2C)c1-c1ccccc1
InChIInChI=1S/C50H42N2/c1-37-31-33-44(51(40-21-10-4-11-22-40)41-23-12-5-13-24-41)35-48(37)46-29-18-30-47(50(46)39-19-8-3-9-20-39)49-36-45(34-32-38(49)2)52(42-25-14-6-15-26-42)43-27-16-7-17-28-43/h3-16,18-27,29-36H,17,28H2,1-2H3
InChIKeyTZNYNWYNDFFCLF-UHFFFAOYSA-N
MW670.90 g/mol
LogP14.15
Rot. Bonds9

About N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline

N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline (PubChem CID 144565283) has the molecular formula C50H42N2 and a molecular weight of 670.90 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline
PubChem CID144565283
Molecular FormulaC50H42N2
Molecular Weight670.90 g/mol
Exact Mass670.33
IUPAC NameN-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline
SMILESCc1ccc(N(C2=CC=CCC2)c2ccccc2)cc1-c1cccc(-c2cc(N(c3ccccc3)c3ccccc3)ccc2C)c1-c1ccccc1
InChIInChI=1S/C50H42N2/c1-37-31-33-44(51(40-21-10-4-11-22-40)41-23-12-5-13-24-41)35-48(37)46-29-18-30-47(50(46)39-19-8-3-9-20-39)49-36-45(34-32-38(49)2)52(42-25-14-6-15-26-42)43-27-16-7-17-28-43/h3-16,18-27,29-36H,17,28H2,1-2H3
InChIKeyTZNYNWYNDFFCLF-UHFFFAOYSA-N
XLogP14.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-9H-fluoren-3-amine
CID 137469184
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine
CID 143993809
7-N-cyclohexa-1,3-dien-1-yl-9,9-dimethyl-2-N,2-N,7-N-triphenylfluorene-2,7-diamine;ethane
CID 143993808
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-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline
CID 170319221
N-[4-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]naphthalen-1-yl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 118503357
N-cyclohexa-1,3-dien-1-yl-7-[(E)-2-[4-[(E)-2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 89049784
6-N-cyclohexa-1,3-dien-1-yl-3,24-dimethyl-6-N,21-N,21-N-triphenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 70923164
2-N-cyclohexa-1,3-dien-1-yl-2-N,5-N,5-N,9,9-pentakis-phenylfluorene-2,5-diamine
CID 142424805

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline (CID 144565283) is N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline is Cc1ccc(N(C2=CC=CCC2)c2ccccc2)cc1-c1cccc(-c2cc(N(c3ccccc3)c3ccccc3)ccc2C)c1-c1ccccc1.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline?
The InChIKey is TZNYNWYNDFFCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N2/c1-37-31-33-44(51(40-21-10-4-11-22-40)41-23-12-5-13-24-41)35-48(37)46-29-18-30-47(50(46)39-19-8-3-9-20-39)49-36-45(34-32-38(49)2)52(42-25-14-6-15-26-42)43-27-16-7-17-28-43/h3-16,18-27,29-36H,17,28H2,1-2H3.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline?
N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline has a molecular weight of 670.90 g/mol, XLogP of 14.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline is sourced from PubChem (CID 144565283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).