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

C48H40N2O2 — CID 118655435

IUPAC1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione
SMILESCC1(C)C(=O)C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C2C1=C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)C(=O)C2(C)C
InChIInChI=1S/C48H40N2O2/c1-47(2)43-41(33-25-29-39(30-26-33)49(35-17-9-5-10-18-35)36-19-11-6-12-20-36)46(52)48(3,4)44(43)42(45(47)51)34-27-31-40(32-28-34)50(37-21-13-7-14-22-37)38-23-15-8-16-24-38/h5-32H,1-4H3
InChIKeyHMIDQXMUORLDTR-UHFFFAOYSA-N
MW676.86 g/mol
LogP12.05
Rot. Bonds8

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

1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione (PubChem CID 118655435) has the molecular formula C48H40N2O2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione.

Molecular Properties

Compound Name1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione
PubChem CID118655435
Molecular FormulaC48H40N2O2
Molecular Weight676.86 g/mol
Exact Mass676.31
IUPAC Name1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione
SMILESCC1(C)C(=O)C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C2C1=C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)C(=O)C2(C)C
InChIInChI=1S/C48H40N2O2/c1-47(2)43-41(33-25-29-39(30-26-33)49(35-17-9-5-10-18-35)36-19-11-6-12-20-36)46(52)48(3,4)44(43)42(45(47)51)34-27-31-40(32-28-34)50(37-21-13-7-14-22-37)38-23-15-8-16-24-38/h5-32H,1-4H3
InChIKeyHMIDQXMUORLDTR-UHFFFAOYSA-N
XLogP12.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzene;1,1,4,4-tetramethyl-3-[4-(N-methylanilino)phenyl]-6-[4-(N-phenylanilino)phenyl]pentalene-2,5-dione
CID 144723602
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-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-[4-[4-(N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 59510908
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 58925038
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 160679121
N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,4-diphenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 159598544
1-N,1-N-diphenyl-4-N-[4-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(4-phenylphenyl)anilino]phenyl]phenyl]phenyl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59601029
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 158445844
1-N,1-N,4-N-triphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59738711

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione?
The IUPAC name of 1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione (CID 118655435) is 1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione.
What is the SMILES notation for 1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione?
The canonical SMILES for 1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione is CC1(C)C(=O)C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C2C1=C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)C(=O)C2(C)C.
What is the InChIKey of 1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione?
The InChIKey is HMIDQXMUORLDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N2O2/c1-47(2)43-41(33-25-29-39(30-26-33)49(35-17-9-5-10-18-35)36-19-11-6-12-20-36)46(52)48(3,4)44(43)42(45(47)51)34-27-31-40(32-28-34)50(37-21-13-7-14-22-37)38-23-15-8-16-24-38/h5-32H,1-4H3.
What are the key properties of 1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione?
1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione has a molecular weight of 676.86 g/mol, XLogP of 12.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetramethyl-3,6-bis[4-(N-phenylanilino)phenyl]pentalene-2,5-dione is sourced from PubChem (CID 118655435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).