4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane

C33H32N3O2P — CID 162139572

IUPAC4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane
SMILESCC.Nc1ccc(C(c2ccc(N)cc2)(c2ccc(N)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H26N3O2P.C2H6/c32-24-15-9-21(10-16-24)31(22-11-17-25(33)18-12-22,23-13-19-26(34)20-14-23)37(35)30-8-4-2-6-28(30)27-5-1-3-7-29(27)36-37;1-2/h1-20H,32-34H2;1-2H3
InChIKeyZJTBMFOEPUPABR-UHFFFAOYSA-N
MW533.61 g/mol
LogP7.41
Rot. Bonds4

About 4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane

4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane (PubChem CID 162139572) has the molecular formula C33H32N3O2P and a molecular weight of 533.61 g/mol. Its IUPAC name is 4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane.

Molecular Properties

Compound Name4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane
PubChem CID162139572
Molecular FormulaC33H32N3O2P
Molecular Weight533.61 g/mol
Exact Mass533.22
IUPAC Name4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane
SMILESCC.Nc1ccc(C(c2ccc(N)cc2)(c2ccc(N)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H26N3O2P.C2H6/c32-24-15-9-21(10-16-24)31(22-11-17-25(33)18-12-22,23-13-19-26(34)20-14-23)37(35)30-8-4-2-6-28(30)27-5-1-3-7-29(27)36-37;1-2/h1-20H,32-34H2;1-2H3
InChIKeyZJTBMFOEPUPABR-UHFFFAOYSA-N
XLogP7.41
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminophenyl)-chloro-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 90334253
2-[[4-[bis[4-[(2-hydroxyphenyl)methylamino]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]anilino]methyl]phenol
CID 102479800
4-[1-(4-methoxyphenyl)-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
CID 146390169
ethane;6-methyl-6-methylidenebenzo[c][2,1]benzoxaphosphinine
CID 159397412
methoxy-methyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphosphane
CID 123154087
4-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-1-phenylethyl]benzene-1,3-diol
CID 146257718
6-[1,1-bis[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]ethyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 58409427
6-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide;1,4-xylene
CID 158354295
6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 90446218
6-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)sulfonylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 155351564
2,2-dimethyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 14686892
6-(3,3-dimethylbutyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 58986432

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane?
The IUPAC name of 4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane (CID 162139572) is 4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane.
What is the SMILES notation for 4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane?
The canonical SMILES for 4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane is CC.Nc1ccc(C(c2ccc(N)cc2)(c2ccc(N)cc2)P2(=O)Oc3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane?
The InChIKey is ZJTBMFOEPUPABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N3O2P.C2H6/c32-24-15-9-21(10-16-24)31(22-11-17-25(33)18-12-22,23-13-19-26(34)20-14-23)37(35)30-8-4-2-6-28(30)27-5-1-3-7-29(27)36-37;1-2/h1-20H,32-34H2;1-2H3.
What are the key properties of 4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane?
4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane has a molecular weight of 533.61 g/mol, XLogP of 7.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-aminophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]aniline;ethane is sourced from PubChem (CID 162139572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).