CID 160959394

C28H36ClNOP2Ru+ — CID 160959394

IUPAC—
SMILESCC(C)P(Cc1ccc(Cl)c2cc3cccc(C(=C=O)P(C(C)C)C(C)C)c3nc12)C(C)C.[Ru+]
InChIInChI=1S/C28H36ClNOP2.Ru/c1-17(2)32(18(3)4)16-22-12-13-25(29)24-14-21-10-9-11-23(27(21)30-28(22)24)26(15-31)33(19(5)6)20(7)8;/h9-14,17-20H,16H2,1-8H3;/q;+1
InChIKeySWUWJHOFVHJTLY-UHFFFAOYSA-N
MW601.07 g/mol
LogP9.31
Rot. Bonds8

About CID 160959394

CID 160959394 (PubChem CID 160959394) has the molecular formula C28H36ClNOP2Ru+ and a molecular weight of 601.07 g/mol.

Molecular Properties

Compound NameCID 160959394
PubChem CID160959394
Molecular FormulaC28H36ClNOP2Ru+
Molecular Weight601.07 g/mol
Exact Mass601.10
IUPAC Name—
SMILESCC(C)P(Cc1ccc(Cl)c2cc3cccc(C(=C=O)P(C(C)C)C(C)C)c3nc12)C(C)C.[Ru+]
InChIInChI=1S/C28H36ClNOP2.Ru/c1-17(2)32(18(3)4)16-22-12-13-25(29)24-14-21-10-9-11-23(27(21)30-28(22)24)26(15-31)33(19(5)6)20(7)8;/h9-14,17-20H,16H2,1-8H3;/q;+1
InChIKeySWUWJHOFVHJTLY-UHFFFAOYSA-N
XLogP9.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.07
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160959394?
The IUPAC name of CID 160959394 (CID 160959394) is not available.
What is the SMILES notation for CID 160959394?
The canonical SMILES for CID 160959394 is CC(C)P(Cc1ccc(Cl)c2cc3cccc(C(=C=O)P(C(C)C)C(C)C)c3nc12)C(C)C.[Ru+].
What is the InChIKey of CID 160959394?
The InChIKey is SWUWJHOFVHJTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClNOP2.Ru/c1-17(2)32(18(3)4)16-22-12-13-25(29)24-14-21-10-9-11-23(27(21)30-28(22)24)26(15-31)33(19(5)6)20(7)8;/h9-14,17-20H,16H2,1-8H3;/q;+1.
What are the key properties of CID 160959394?
CID 160959394 has a molecular weight of 601.07 g/mol, XLogP of 9.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160959394 is sourced from PubChem (CID 160959394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).