2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde

C97H85N3O7P2 — CID 162080468

IUPAC2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde
SMILESC(=Cc1ccc2cc3cc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc3cc2c1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.CCOC(OCC)(P=O)c1ccc2cc3cc(CP(=O)(OCC)OCC)ccc3cc2c1.O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H40N2.C24H30O6P2.C19H15NO/c1-5-13-49(14-6-1)55(50-15-7-2-8-16-50)53-33-27-41(28-34-53)21-23-43-25-31-45-40-48-38-44(26-32-46(48)39-47(45)37-43)24-22-42-29-35-54(36-30-42)56(51-17-9-3-10-18-51)52-19-11-4-12-20-52;1-5-27-24(31-25,28-6-2)23-12-11-20-14-21-13-18(9-10-19(21)15-22(20)16-23)17-32(26,29-7-3)30-8-4;21-15-16-11-13-19(14-12-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-40H;9-16H,5-8,17H2,1-4H3;1-15H
InChIKeyZCGSVSMBBUOYQF-UHFFFAOYSA-N
MW1466.71 g/mol
LogP27.48
Rot. Bonds26

About 2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde

2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde (PubChem CID 162080468) has the molecular formula C97H85N3O7P2 and a molecular weight of 1466.71 g/mol. Its IUPAC name is 2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde.

Molecular Properties

Compound Name2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde
PubChem CID162080468
Molecular FormulaC97H85N3O7P2
Molecular Weight1466.71 g/mol
Exact Mass1465.59
IUPAC Name2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde
SMILESC(=Cc1ccc2cc3cc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc3cc2c1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.CCOC(OCC)(P=O)c1ccc2cc3cc(CP(=O)(OCC)OCC)ccc3cc2c1.O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H40N2.C24H30O6P2.C19H15NO/c1-5-13-49(14-6-1)55(50-15-7-2-8-16-50)53-33-27-41(28-34-53)21-23-43-25-31-45-40-48-38-44(26-32-46(48)39-47(45)37-43)24-22-42-29-35-54(36-30-42)56(51-17-9-3-10-18-51)52-19-11-4-12-20-52;1-5-27-24(31-25,28-6-2)23-12-11-20-14-21-13-18(9-10-19(21)15-22(20)16-23)17-32(26,29-7-3)30-8-4;21-15-16-11-13-19(14-12-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-40H;9-16H,5-8,17H2,1-4H3;1-15H
InChIKeyZCGSVSMBBUOYQF-UHFFFAOYSA-N
XLogP27.48
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001466.71
LogP ≤ 527.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)naphthalene-1,5-dicarbonitrile;5-isocyano-2,6-bis[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile;methane;4-(N-(4-methoxyphenyl)anilino)benzaldehyde
CID 159292682
2-(diethoxyphosphorylmethyl)anthracene-9,10-dicarbonitrile;10-isocyano-3-[2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile;4-(N-naphthalen-1-ylanilino)benzaldehyde
CID 160717897
4-[(E)-2-anthracen-2-ylethenyl]-N,N-diphenylaniline
CID 20801910
N-[4-[2-[4-(diethoxyphosphorylmethyl)phenyl]ethenyl]phenyl]-2-ethyl-6-methyl-N-phenylaniline
CID 89327832
6-[diethoxy(phosphoroso)methyl]-2-(diethoxyphosphorylmethyl)-5-isocyanonaphthalene-1-carbonitrile;5-isocyano-2,6-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile;methane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)benzaldehyde
CID 159775210
9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline
CID 159250783
4-(N-(4-formylphenyl)anilino)benzaldehyde;4-methoxy-N-(4-methoxyphenyl)-N-phenylaniline;propane
CID 123717319
4-(N-[4-[2-[6-[2-[4-(N-(4-ethoxyphenyl)-4-methoxyanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methylanilino)benzaldehyde
CID 59905392
N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
CID 59905387
4-N-[4-[2-[6-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-1-N,1-N-dimethyl-4-N-phenylbenzene-1,4-diamine
CID 59923921
4-N-[4-(2-anthracen-2-ylethenyl)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 142090420
2-[4-(diethoxyphosphorylmethyl)phenyl]-6-methyl-1,3-benzothiazole;4-(dimethylamino)benzaldehyde;N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline;methane
CID 158148314

Frequently Asked Questions

What is the IUPAC name of 2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde?
The IUPAC name of 2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde (CID 162080468) is 2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde.
What is the SMILES notation for 2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde?
The canonical SMILES for 2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde is C(=Cc1ccc2cc3cc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc3cc2c1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.CCOC(OCC)(P=O)c1ccc2cc3cc(CP(=O)(OCC)OCC)ccc3cc2c1.O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde?
The InChIKey is ZCGSVSMBBUOYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2.C24H30O6P2.C19H15NO/c1-5-13-49(14-6-1)55(50-15-7-2-8-16-50)53-33-27-41(28-34-53)21-23-43-25-31-45-40-48-38-44(26-32-46(48)39-47(45)37-43)24-22-42-29-35-54(36-30-42)56(51-17-9-3-10-18-51)52-19-11-4-12-20-52;1-5-27-24(31-25,28-6-2)23-12-11-20-14-21-13-18(9-10-19(21)15-22(20)16-23)17-32(26,29-7-3)30-8-4;21-15-16-11-13-19(14-12-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-40H;9-16H,5-8,17H2,1-4H3;1-15H.
What are the key properties of 2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde?
2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde has a molecular weight of 1466.71 g/mol, XLogP of 27.48, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)anthracene;N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]aniline;4-(N-phenylanilino)benzaldehyde is sourced from PubChem (CID 162080468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).