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

C100H93N7O13P2 — CID 159775210

IUPAC6-[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
SMILESC.COc1ccc(N(c2ccc(C=O)cc2)c2ccc(OC)cc2)cc1.[C-]#[N+]c1c(C(OCC)(OCC)P=O)ccc2c(C#N)c(CP(=O)(OCC)OCC)ccc12.[C-]#[N+]c1c(C=Cc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)ccc2c(C#N)c(C=Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)ccc12
InChIInChI=1S/C56H44N4O4.C22H26N2O6P2.C21H19NO3.CH4/c1-58-56-42(13-7-40-10-18-44(19-11-40)60(47-24-32-51(63-4)33-25-47)48-26-34-52(64-5)35-27-48)15-36-53-54(56)37-14-41(55(53)38-57)12-6-39-8-16-43(17-9-39)59(45-20-28-49(61-2)29-21-45)46-22-30-50(62-3)31-23-46;1-6-27-22(31-25,28-7-2)20-13-12-17-18(21(20)24-5)11-10-16(19(17)14-23)15-32(26,29-8-3)30-9-4;1-24-20-11-7-18(8-12-20)22(17-5-3-16(15-23)4-6-17)19-9-13-21(25-2)14-10-19;/h6-37H,2-5H3;10-13H,6-9,15H2,1-4H3;3-15H,1-2H3;1H4
InChIKeyNGQLWDOYUWJQOP-UHFFFAOYSA-N
MW1662.83 g/mol
LogP26.70
Rot. Bonds32

About 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

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 (PubChem CID 159775210) has the molecular formula C100H93N7O13P2 and a molecular weight of 1662.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID159775210
Molecular FormulaC100H93N7O13P2
Molecular Weight1662.83 g/mol
Exact Mass1661.63
IUPAC Name6-[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
SMILESC.COc1ccc(N(c2ccc(C=O)cc2)c2ccc(OC)cc2)cc1.[C-]#[N+]c1c(C(OCC)(OCC)P=O)ccc2c(C#N)c(CP(=O)(OCC)OCC)ccc12.[C-]#[N+]c1c(C=Cc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)ccc2c(C#N)c(C=Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)ccc12
InChIInChI=1S/C56H44N4O4.C22H26N2O6P2.C21H19NO3.CH4/c1-58-56-42(13-7-40-10-18-44(19-11-40)60(47-24-32-51(63-4)33-25-47)48-26-34-52(64-5)35-27-48)15-36-53-54(56)37-14-41(55(53)38-57)12-6-39-8-16-43(17-9-39)59(45-20-28-49(61-2)29-21-45)46-22-30-50(62-3)31-23-46;1-6-27-22(31-25,28-7-2)20-13-12-17-18(21(20)24-5)11-10-16(19(17)14-23)15-32(26,29-8-3)30-9-4;1-24-20-11-7-18(8-12-20)22(17-5-3-16(15-23)4-6-17)19-9-13-21(25-2)14-10-19;/h6-37H,2-5H3;10-13H,6-9,15H2,1-4H3;3-15H,1-2H3;1H4
InChIKeyNGQLWDOYUWJQOP-UHFFFAOYSA-N
XLogP26.70
TPSA209.53 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001662.83
LogP ≤ 526.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 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 with MolForge

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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
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
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338876
10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576513
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[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COc1ccc(N(c2ccc(C=O)cc2)c2ccc(OC)cc2)cc1.[C-]#[N+]c1c(C(OCC)(OCC)P=O)ccc2c(C#N)c(CP(=O)(OCC)OCC)ccc12.[C-]#[N+]c1c(C=Cc2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)ccc2c(C#N)c(C=Cc3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)ccc12.
What is the InChIKey of 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?
The InChIKey is NGQLWDOYUWJQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4O4.C22H26N2O6P2.C21H19NO3.CH4/c1-58-56-42(13-7-40-10-18-44(19-11-40)60(47-24-32-51(63-4)33-25-47)48-26-34-52(64-5)35-27-48)15-36-53-54(56)37-14-41(55(53)38-57)12-6-39-8-16-43(17-9-39)59(45-20-28-49(61-2)29-21-45)46-22-30-50(62-3)31-23-46;1-6-27-22(31-25,28-7-2)20-13-12-17-18(21(20)24-5)11-10-16(19(17)14-23)15-32(26,29-8-3)30-9-4;1-24-20-11-7-18(8-12-20)22(17-5-3-16(15-23)4-6-17)19-9-13-21(25-2)14-10-19;/h6-37H,2-5H3;10-13H,6-9,15H2,1-4H3;3-15H,1-2H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 1662.83 g/mol, XLogP of 26.70, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159775210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).