N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine

C51H42N2 — CID 134320918

IUPACN-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine
SMILESCC12C=CC=CC1=CC(N(c1ccccc1)c1ccc(C3C=CC(c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4)=CC3)cc1)=CC2
InChIInChI=1S/C51H42N2/c1-51-34-11-10-14-44(51)37-50(33-35-51)53(46-17-6-3-7-18-46)48-30-25-42(26-31-48)40-21-19-39(20-22-40)41-23-28-47(29-24-41)52(45-15-4-2-5-16-45)49-32-27-38-12-8-9-13-43(38)36-49/h2-21,23-34,36-37,40H,22,35H2,1H3
InChIKeyPEDDLCPPRNJCDD-UHFFFAOYSA-N
MW682.91 g/mol
LogP13.92
Rot. Bonds8

About N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine

N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine (PubChem CID 134320918) has the molecular formula C51H42N2 and a molecular weight of 682.91 g/mol. Its IUPAC name is N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine.

Molecular Properties

Compound NameN-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine
PubChem CID134320918
Molecular FormulaC51H42N2
Molecular Weight682.91 g/mol
Exact Mass682.33
IUPAC NameN-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine
SMILESCC12C=CC=CC1=CC(N(c1ccccc1)c1ccc(C3C=CC(c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4)=CC3)cc1)=CC2
InChIInChI=1S/C51H42N2/c1-51-34-11-10-14-44(51)37-50(33-35-51)53(46-17-6-3-7-18-46)48-30-25-42(26-31-48)40-21-19-39(20-22-40)41-23-28-47(29-24-41)52(45-15-4-2-5-16-45)49-32-27-38-12-8-9-13-43(38)36-49/h2-21,23-34,36-37,40H,22,35H2,1H3
InChIKeyPEDDLCPPRNJCDD-UHFFFAOYSA-N
XLogP13.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]aniline
CID 134194276
N-[4-[(1R)-4-(N-[4-[3,5-bis[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)cyclohexa-2,4-dien-1-yl]phenyl]-3-methyl-N-phenylaniline
CID 118554549
N-[4-[4-[4-[N-(2,3-dihydro-1H-inden-5-yl)-4-methoxyanilino]phenyl]cyclohexa-2,4-dien-1-yl]phenyl]-N-(4-methoxyphenyl)-2,3-dihydro-1H-inden-5-amine
CID 70938531
4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline
CID 170652852
N,N,9-triphenyl-6-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]carbazol-2-amine
CID 130241442
1-N,1-N-bis[4-methyl-4-(N-naphthalen-2-ylanilino)cyclohexa-1,5-dien-1-yl]-4-N-naphthalen-2-yl-4-N-phenylbenzene-1,4-diamine
CID 167227071
9,9-dimethyl-7-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 170181217
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-[4-[4-(4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)anilino)phenyl]phenyl]aniline
CID 170063875
N-(3-carbazol-9-ylphenyl)-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]naphtho[1,2-b][1]benzofuran-9-amine
CID 167278207
N,N-bis[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]naphthalen-2-amine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 160607838
N-[4-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 58905935
N-[4-(8,8,14,14,22,22-hexamethyl-11-phenyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)cyclohexa-1,5-dien-1-yl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 70885931

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine?
The IUPAC name of N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine (CID 134320918) is N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine.
What is the SMILES notation for N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine?
The canonical SMILES for N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine is CC12C=CC=CC1=CC(N(c1ccccc1)c1ccc(C3C=CC(c4ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc4)=CC3)cc1)=CC2.
What is the InChIKey of N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine?
The InChIKey is PEDDLCPPRNJCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N2/c1-51-34-11-10-14-44(51)37-50(33-35-51)53(46-17-6-3-7-18-46)48-30-25-42(26-31-48)40-21-19-39(20-22-40)41-23-28-47(29-24-41)52(45-15-4-2-5-16-45)49-32-27-38-12-8-9-13-43(38)36-49/h2-21,23-34,36-37,40H,22,35H2,1H3.
What are the key properties of N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine?
N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine has a molecular weight of 682.91 g/mol, XLogP of 13.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(N-(4a-methyl-4H-naphthalen-2-yl)anilino)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-N-phenylnaphthalen-2-amine is sourced from PubChem (CID 134320918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).