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

C97H87N7O10P2 — CID 159292682

IUPAC2-[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
SMILESC.CCOC(OCC)(P=O)c1ccc2c(C#N)c(CP(=O)(OCC)OCC)ccc2c1C#N.COc1ccc(N(c2ccccc2)c2ccc(C=O)cc2)cc1.[C-]#[N+]c1c(C=Cc2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)ccc2c(C#N)c(C=Cc3ccc(N(c4ccccc4)c4ccc(OC)cc4)cc3)ccc12
InChIInChI=1S/C54H40N4O2.C22H26N2O6P2.C20H17NO2.CH4/c1-56-54-42(21-15-40-18-26-46(27-19-40)58(44-12-8-5-9-13-44)48-30-34-50(60-3)35-31-48)23-36-51-52(54)37-22-41(53(51)38-55)20-14-39-16-24-45(25-17-39)57(43-10-6-4-7-11-43)47-28-32-49(59-2)33-29-47;1-5-27-22(31-25,28-6-2)21-12-11-17-18(20(21)14-24)10-9-16(19(17)13-23)15-32(26,29-7-3)30-8-4;1-23-20-13-11-19(12-14-20)21(17-5-3-2-4-6-17)18-9-7-16(15-22)8-10-18;/h4-37H,2-3H3;9-12H,5-8,15H2,1-4H3;2-15H,1H3;1H4
InChIKeyLAIBMHLTROSDNH-UHFFFAOYSA-N
MW1572.75 g/mol
LogP26.00
Rot. Bonds29

About 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

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 (PubChem CID 159292682) has the molecular formula C97H87N7O10P2 and a molecular weight of 1572.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159292682
Molecular FormulaC97H87N7O10P2
Molecular Weight1572.75 g/mol
Exact Mass1571.60
IUPAC Name2-[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
SMILESC.CCOC(OCC)(P=O)c1ccc2c(C#N)c(CP(=O)(OCC)OCC)ccc2c1C#N.COc1ccc(N(c2ccccc2)c2ccc(C=O)cc2)cc1.[C-]#[N+]c1c(C=Cc2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)ccc2c(C#N)c(C=Cc3ccc(N(c4ccccc4)c4ccc(OC)cc4)cc3)ccc12
InChIInChI=1S/C54H40N4O2.C22H26N2O6P2.C20H17NO2.CH4/c1-56-54-42(21-15-40-18-26-46(27-19-40)58(44-12-8-5-9-13-44)48-30-34-50(60-3)35-31-48)23-36-51-52(54)37-22-41(53(51)38-55)20-14-39-16-24-45(25-17-39)57(43-10-6-4-7-11-43)47-28-32-49(59-2)33-29-47;1-5-27-22(31-25,28-6-2)21-12-11-17-18(20(21)14-24)10-9-16(19(17)13-23)15-32(26,29-7-3)30-8-4;1-23-20-13-11-19(12-14-20)21(17-5-3-2-4-6-17)18-9-7-16(15-22)8-10-18;/h4-37H,2-3H3;9-12H,5-8,15H2,1-4H3;2-15H,1H3;1H4
InChIKeyLAIBMHLTROSDNH-UHFFFAOYSA-N
XLogP26.00
TPSA201.27 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.75
LogP ≤ 526.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338881
5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile
CID 59751569
2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
CID 11297254
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
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
2-[2-[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]ethenyl]-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
CID 77422928
2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91118277
N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
CID 59060442
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338876
10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile
CID 152931875
4-(N-(4-formylphenyl)anilino)benzaldehyde;4-methoxy-N-(4-methoxyphenyl)-N-phenylaniline;propane
CID 123717319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCOC(OCC)(P=O)c1ccc2c(C#N)c(CP(=O)(OCC)OCC)ccc2c1C#N.COc1ccc(N(c2ccccc2)c2ccc(C=O)cc2)cc1.[C-]#[N+]c1c(C=Cc2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)ccc2c(C#N)c(C=Cc3ccc(N(c4ccccc4)c4ccc(OC)cc4)cc3)ccc12.
What is the InChIKey of 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?
The InChIKey is LAIBMHLTROSDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4O2.C22H26N2O6P2.C20H17NO2.CH4/c1-56-54-42(21-15-40-18-26-46(27-19-40)58(44-12-8-5-9-13-44)48-30-34-50(60-3)35-31-48)23-36-51-52(54)37-22-41(53(51)38-55)20-14-39-16-24-45(25-17-39)57(43-10-6-4-7-11-43)47-28-32-49(59-2)33-29-47;1-5-27-22(31-25,28-6-2)21-12-11-17-18(20(21)14-24)10-9-16(19(17)13-23)15-32(26,29-7-3)30-8-4;1-23-20-13-11-19(12-14-20)21(17-5-3-2-4-6-17)18-9-7-16(15-22)8-10-18;/h4-37H,2-3H3;9-12H,5-8,15H2,1-4H3;2-15H,1H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 1572.75 g/mol, XLogP of 26.00, 29 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159292682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).