4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine

C18H19N2OP — CID 154098581

IUPAC4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(P(=O)(c2ccccc2)c2ccccc2)=CC1
InChIInChI=1S/C18H19N2OP/c19-18(20)13-11-17(12-14-18)22(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,14,19-20H2
InChIKeyDUQKGBUPNBAHOH-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.46
Rot. Bonds3

About 4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine

4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 154098581) has the molecular formula C18H19N2OP and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine
PubChem CID154098581
Molecular FormulaC18H19N2OP
Molecular Weight310.34 g/mol
Exact Mass310.12
IUPAC Name4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC(P(=O)(c2ccccc2)c2ccccc2)=CC1
InChIInChI=1S/C18H19N2OP/c19-18(20)13-11-17(12-14-18)22(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,14,19-20H2
InChIKeyDUQKGBUPNBAHOH-UHFFFAOYSA-N
XLogP2.46
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenylphosphorylbenzene;terbium
CID 86595283
1,3-bis(4-diphenylphosphorylphenyl)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)-phenylphosphoryl]phenyl]benzene
CID 144803254
2-(4,4-diaminocyclohexa-1,5-dien-1-yl)phenol
CID 174821956
benzyl (4,4-diaminocyclohexa-1,5-dien-1-yl)methyl carbonate
CID 141196202
bis(7-chloro-9-diphenylphosphorylbenzo[8]annulene);hydrate
CID 71331199
2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid
CID 88844306
diiodocobalt;bis(diphenylphosphorylbenzene)
CID 154702808
diphenylphosphorylbenzene;oxirene
CID 174881764
dichlorochromium;bis(diphenylphosphorylbenzene)
CID 23290734
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole
CID 145178902
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine (CID 154098581) is 4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine is NC1(N)C=CC(P(=O)(c2ccccc2)c2ccccc2)=CC1.
What is the InChIKey of 4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is DUQKGBUPNBAHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2OP/c19-18(20)13-11-17(12-14-18)22(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,14,19-20H2.
What are the key properties of 4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine?
4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 310.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphorylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 154098581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).