1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one

C27H44IN4OP — CID 102362855

IUPAC1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one
SMILESO=c1n(C2CCCCC2)/c(=N/C2CCCCC2)p(I)/c(=N\C2CCCCC2)n1C1CCCCC1
InChIInChI=1S/C27H44IN4OP/c28-34-25(29-21-13-5-1-6-14-21)31(23-17-9-3-10-18-23)27(33)32(24-19-11-4-12-20-24)26(34)30-22-15-7-2-8-16-22/h21-24H,1-20H2/b29-25-,30-26-
InChIKeyZLQDVFNCHTYJML-IDDWGTJGSA-N
MW598.55 g/mol
LogP7.31
Rot. Bonds4

About 1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one

1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one (PubChem CID 102362855) has the molecular formula C27H44IN4OP and a molecular weight of 598.55 g/mol. Its IUPAC name is 1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one.

Molecular Properties

Compound Name1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one
PubChem CID102362855
Molecular FormulaC27H44IN4OP
Molecular Weight598.55 g/mol
Exact Mass598.23
IUPAC Name1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one
SMILESO=c1n(C2CCCCC2)/c(=N/C2CCCCC2)p(I)/c(=N\C2CCCCC2)n1C1CCCCC1
InChIInChI=1S/C27H44IN4OP/c28-34-25(29-21-13-5-1-6-14-21)31(23-17-9-3-10-18-23)27(33)32(24-19-11-4-12-20-24)26(34)30-22-15-7-2-8-16-22/h21-24H,1-20H2/b29-25-,30-26-
InChIKeyZLQDVFNCHTYJML-IDDWGTJGSA-N
XLogP7.31
TPSA51.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one with MolForge

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Related Compounds

1-cyclononyl-3,5-di(cyclooctyl)-1,3,5-triazinane-2,4,6-trione
CID 148955013
(4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one
CID 3003990
1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate
CID 14022851
(4R)-1-cyclohexyl-6-cyclohexylimino-4-ethyl-1,3-diazinan-2-one
CID 134920312
1-cyclohexyl-3-[4-(cyclohexylmethyl)cyclohexyl]-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 130410570
2-cyclohexyliminocyclohexan-1-one
CID 154158221
8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione
CID 158695416
4,6-dicyclohexyl-[1,2,5]oxadiazolo[3,4-d]pyrimidine-5,7-dione
CID 12064303
2-cycloheptylimino-3-cyclopropyl-1,3-thiazole-4-carboxylic acid
CID 46863389
3-cyclohexyl-1-methylpyrimidine-2,4-dione
CID 13290706
N-cyclohexylcyclododecanimine
CID 12713305
3-cyclohexyl-2-cyclohexyliminopyrido[2,1-f][1,2,4]triazin-9-ium-4-olate
CID 16680667

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one?
The IUPAC name of 1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one (CID 102362855) is 1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one.
What is the SMILES notation for 1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one?
The canonical SMILES for 1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one is O=c1n(C2CCCCC2)/c(=N/C2CCCCC2)p(I)/c(=N\C2CCCCC2)n1C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one?
The InChIKey is ZLQDVFNCHTYJML-IDDWGTJGSA-N. The full InChI is InChI=1S/C27H44IN4OP/c28-34-25(29-21-13-5-1-6-14-21)31(23-17-9-3-10-18-23)27(33)32(24-19-11-4-12-20-24)26(34)30-22-15-7-2-8-16-22/h21-24H,1-20H2/b29-25-,30-26-.
What are the key properties of 1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one?
1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one has a molecular weight of 598.55 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-4,6-bis(cyclohexylimino)-5-iodo-1,3,5-diazaphosphinan-2-one is sourced from PubChem (CID 102362855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).