benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium

C28H24N2O5P+ — CID 67006644

IUPACbenzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium
SMILESN#Cc1ccc(C(NC(=O)OCc2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=[P+](O)O
InChIInChI=1S/C28H22N2O2.HO3P/c29-20-22-16-18-26(19-17-22)28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)30-27(31)32-21-23-10-4-1-5-11-23;1-4(2)3/h1-19H,21H2,(H,30,31);(H-,1,2,3)/p+1
InChIKeyWTLOSOLUQUAVEX-UHFFFAOYSA-O
MW499.48 g/mol
LogP5.40
Rot. Bonds6

About benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium

benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium (PubChem CID 67006644) has the molecular formula C28H24N2O5P+ and a molecular weight of 499.48 g/mol. Its IUPAC name is benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound Namebenzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium
PubChem CID67006644
Molecular FormulaC28H24N2O5P+
Molecular Weight499.48 g/mol
Exact Mass499.14
IUPAC Namebenzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium
SMILESN#Cc1ccc(C(NC(=O)OCc2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=[P+](O)O
InChIInChI=1S/C28H22N2O2.HO3P/c29-20-22-16-18-26(19-17-22)28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)30-27(31)32-21-23-10-4-1-5-11-23;1-4(2)3/h1-19H,21H2,(H,30,31);(H-,1,2,3)/p+1
InChIKeyWTLOSOLUQUAVEX-UHFFFAOYSA-O
XLogP5.40
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
CID 118336450
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
CID 118384306
CID 118384306
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate
CID 90912893
benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate
CID 11157796
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-(anilino-fluoro-phenylmethyl)carbamate
CID 4591645
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
benzyl (2R)-2-amino-4-oxo-4-(tritylamino)butanoate
CID 11488105

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium?
The IUPAC name of benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium (CID 67006644) is benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium.
What is the SMILES notation for benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium?
The canonical SMILES for benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium is N#Cc1ccc(C(NC(=O)OCc2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=[P+](O)O.
What is the InChIKey of benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium?
The InChIKey is WTLOSOLUQUAVEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22N2O2.HO3P/c29-20-22-16-18-26(19-17-22)28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)30-27(31)32-21-23-10-4-1-5-11-23;1-4(2)3/h1-19H,21H2,(H,30,31);(H-,1,2,3)/p+1.
What are the key properties of benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium?
benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium has a molecular weight of 499.48 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 67006644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).