benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione

C49H44N2O2 — CID 144723602

IUPACbenzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione
SMILESCN(c1ccccc1)c1ccc(C2=C3C(=C(c4ccc(N(c5ccccc5)c5ccccc5)cc4)C(=O)C3(C)C)C(C)(C)C2=O)cc1.c1ccccc1
InChIInChI=1S/C43H38N2O2.C6H6/c1-42(2)38-36(29-21-25-32(26-22-29)44(5)31-15-9-6-10-16-31)40(46)43(3,4)39(38)37(41(42)47)30-23-27-35(28-24-30)45(33-17-11-7-12-18-33)34-19-13-8-14-20-34;1-2-4-6-5-3-1/h6-28H,1-5H3;1-6H
InChIKeyRGKJDXHPKMXDSI-UHFFFAOYSA-N
MW692.90 g/mol
LogP12.04
Rot. Bonds7

About benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione

benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione (PubChem CID 144723602) has the molecular formula C49H44N2O2 and a molecular weight of 692.90 g/mol. Its IUPAC name is benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione.

Molecular Properties

Compound Namebenzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione
PubChem CID144723602
Molecular FormulaC49H44N2O2
Molecular Weight692.90 g/mol
Exact Mass692.34
IUPAC Namebenzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione
SMILESCN(c1ccccc1)c1ccc(C2=C3C(=C(c4ccc(N(c5ccccc5)c5ccccc5)cc4)C(=O)C3(C)C)C(C)(C)C2=O)cc1.c1ccccc1
InChIInChI=1S/C43H38N2O2.C6H6/c1-42(2)38-36(29-21-25-32(26-22-29)44(5)31-15-9-6-10-16-31)40(46)43(3,4)39(38)37(41(42)47)30-23-27-35(28-24-30)45(33-17-11-7-12-18-33)34-19-13-8-14-20-34;1-2-4-6-5-3-1/h6-28H,1-5H3;1-6H
InChIKeyRGKJDXHPKMXDSI-UHFFFAOYSA-N
XLogP12.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione
CID 118655435
1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 58038448
1-N-methyl-1-N,4-N-bis(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 59431689
N-methyl-N-phenylaniline;N-methyl-4-phenyl-N-(4-phenylphenyl)aniline
CID 157333767
N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 143515973
N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]phenyl]anilino]phenyl]aniline
CID 19708505
1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 162077719
N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-[4-[4-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 158321968
N-[4-[4-(N-methyl-3-nitroanilino)phenyl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
CID 59431971
N-methyl-N-phenylaniline;4-naphthalen-2-yl-N,N-diphenylaniline
CID 145077482
N-[4-[4-(N-methylanilino)phenoxy]phenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593163
4-(9,9-dimethylfluoren-1-yl)-N-methyl-N-phenylaniline
CID 163557328

Frequently Asked Questions

What is the IUPAC name of benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione?
The IUPAC name of benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione (CID 144723602) is benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione.
What is the SMILES notation for benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione?
The canonical SMILES for benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione is CN(c1ccccc1)c1ccc(C2=C3C(=C(c4ccc(N(c5ccccc5)c5ccccc5)cc4)C(=O)C3(C)C)C(C)(C)C2=O)cc1.c1ccccc1.
What is the InChIKey of benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione?
The InChIKey is RGKJDXHPKMXDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N2O2.C6H6/c1-42(2)38-36(29-21-25-32(26-22-29)44(5)31-15-9-6-10-16-31)40(46)43(3,4)39(38)37(41(42)47)30-23-27-35(28-24-30)45(33-17-11-7-12-18-33)34-19-13-8-14-20-34;1-2-4-6-5-3-1/h6-28H,1-5H3;1-6H.
What are the key properties of benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione?
benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione has a molecular weight of 692.90 g/mol, XLogP of 12.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione is sourced from PubChem (CID 144723602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).