chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene

C35H49ClNiO3P2- — CID 172916112

IUPACchloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene
SMILESCC12CC3(C)OC(C)(CC(C)(O1)P3c1ccccc1P(C1CCCCC1)C1CCCCC1)O2.Cc1[c-]cccc1.Cl[Ni]
InChIInChI=1S/C28H42O3P2.C7H7.ClH.Ni/c1-25-19-27(3)31-26(2,29-25)20-28(4,30-25)33(27)24-18-12-11-17-23(24)32(21-13-7-5-8-14-21)22-15-9-6-10-16-22;1-7-5-3-2-4-6-7;;/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3;2-5H,1H3;1H;/q;-1;;+1/p-1
InChIKeyVPIXAYLCZAIRNS-UHFFFAOYSA-M
MW673.87 g/mol
LogP9.78
Rot. Bonds4

About chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene

chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene (PubChem CID 172916112) has the molecular formula C35H49ClNiO3P2- and a molecular weight of 673.87 g/mol. Its IUPAC name is chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene.

Molecular Properties

Compound Namechloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene
PubChem CID172916112
Molecular FormulaC35H49ClNiO3P2-
Molecular Weight673.87 g/mol
Exact Mass672.22
IUPAC Namechloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene
SMILESCC12CC3(C)OC(C)(CC(C)(O1)P3c1ccccc1P(C1CCCCC1)C1CCCCC1)O2.Cc1[c-]cccc1.Cl[Ni]
InChIInChI=1S/C28H42O3P2.C7H7.ClH.Ni/c1-25-19-27(3)31-26(2,29-25)20-28(4,30-25)33(27)24-18-12-11-17-23(24)32(21-13-7-5-8-14-21)22-15-9-6-10-16-22;1-7-5-3-2-4-6-7;;/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3;2-5H,1H3;1H;/q;-1;;+1/p-1
InChIKeyVPIXAYLCZAIRNS-UHFFFAOYSA-M
XLogP9.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.87
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene?
The IUPAC name of chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene (CID 172916112) is chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene.
What is the SMILES notation for chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene?
The canonical SMILES for chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene is CC12CC3(C)OC(C)(CC(C)(O1)P3c1ccccc1P(C1CCCCC1)C1CCCCC1)O2.Cc1[c-]cccc1.Cl[Ni].
What is the InChIKey of chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene?
The InChIKey is VPIXAYLCZAIRNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H42O3P2.C7H7.ClH.Ni/c1-25-19-27(3)31-26(2,29-25)20-28(4,30-25)33(27)24-18-12-11-17-23(24)32(21-13-7-5-8-14-21)22-15-9-6-10-16-22;1-7-5-3-2-4-6-7;;/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3;2-5H,1H3;1H;/q;-1;;+1/p-1.
What are the key properties of chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene?
chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene has a molecular weight of 673.87 g/mol, XLogP of 9.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloronickel;dicyclohexyl-[2-(1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decan-8-yl)phenyl]phosphane;methylbenzene is sourced from PubChem (CID 172916112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).