[3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid

C30H27N2O3P — CID 89426483

IUPAC[3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid
SMILESCC1(C)C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Nc2ccc(P(=O)(O)O)cc21
InChIInChI=1S/C30H27N2O3P/c1-30(2)27-21-26(36(33,34)35)18-19-28(27)31-29(30)20-15-22-13-16-25(17-14-22)32(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-21H,1-2H3,(H2,33,34,35)/b20-15+
InChIKeyOQINTQZFEXOEJN-HMMYKYKNSA-N
MW494.53 g/mol
LogP7.04
Rot. Bonds6

About [3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid

[3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid (PubChem CID 89426483) has the molecular formula C30H27N2O3P and a molecular weight of 494.53 g/mol. Its IUPAC name is [3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid.

Molecular Properties

Compound Name[3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid
PubChem CID89426483
Molecular FormulaC30H27N2O3P
Molecular Weight494.53 g/mol
Exact Mass494.18
IUPAC Name[3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid
SMILESCC1(C)C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Nc2ccc(P(=O)(O)O)cc21
InChIInChI=1S/C30H27N2O3P/c1-30(2)27-21-26(36(33,34)35)18-19-28(27)31-29(30)20-15-22-13-16-25(17-14-22)32(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-21H,1-2H3,(H2,33,34,35)/b20-15+
InChIKeyOQINTQZFEXOEJN-HMMYKYKNSA-N
XLogP7.04
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(3,3-dimethylindol-2-yl)ethenyl]-N,N-diphenylaniline
CID 101369644
4-[4-[2-(3,3-dimethylindol-2-yl)ethenyl]-N-(4-hydroxyphenyl)anilino]phenol
CID 175895212
4-[(E)-2-(1,1-dimethylbenzo[e]indol-2-yl)ethenyl]-N,N-diphenylaniline;4-(N-phenylanilino)benzaldehyde;1,1,2-trimethylbenzo[e]indole;hydroxide
CID 157181617
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
7-[2-[4-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 91310997
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
9,9-dimethyl-2-N,7-N-diphenyl-2-N-[4-(N-phenylanilino)phenyl]-7-N-[4-(2-phenylethenyl)phenyl]fluorene-2,7-diamine;1-N,1-N-diphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(2-phenylethenyl)anilino]phenyl]phenyl]-4-N-[4-(2-phenylethenyl)phenyl]benzene-1,4-diamine;1-N,4-N-diphenyl-1-N-[4-(2-phenylethenyl)phenyl]-4-N-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]benzene-1,4-diamine;1-N,1-N-diphenyl-4-N-[4-(2-phenylethenyl)phenyl]-4-N-[4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;N-phenyl-4-(2-phenylethenyl)-N-[4-[4-(N-[4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 159986160
N,N-diphenyl-4-[(E)-2-[3-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 14366512
1-N,1-N,3-N,3-N-tetrakis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine
CID 59745960
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid?
The IUPAC name of [3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid (CID 89426483) is [3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid.
What is the SMILES notation for [3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid?
The canonical SMILES for [3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid is CC1(C)C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)=Nc2ccc(P(=O)(O)O)cc21.
What is the InChIKey of [3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid?
The InChIKey is OQINTQZFEXOEJN-HMMYKYKNSA-N. The full InChI is InChI=1S/C30H27N2O3P/c1-30(2)27-21-26(36(33,34)35)18-19-28(27)31-29(30)20-15-22-13-16-25(17-14-22)32(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-21H,1-2H3,(H2,33,34,35)/b20-15+.
What are the key properties of [3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid?
[3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid has a molecular weight of 494.53 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]indol-5-yl]phosphonic acid is sourced from PubChem (CID 89426483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).