CID 168729147

C30H32BNOP2Ru+2 — CID 168729147

IUPAC—
SMILES[B].[CH-]=O.[Ru+3].c1ccc([PH+](C[CH-]C[N-]CC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H29NP2.CHO.B.Ru/c1-5-14-26(15-6-1)31(27-16-7-2-8-17-27)24-13-22-30-23-25-32(28-18-9-3-10-19-28)29-20-11-4-12-21-29;1-2;;/h1-21H,22-25H2;1H;;/q-2;-1;;+3/p+2
InChIKeySQJRXEUKDKDQKK-UHFFFAOYSA-P
MW596.42 g/mol
LogP4.64
Rot. Bonds11

About CID 168729147

CID 168729147 (PubChem CID 168729147) has the molecular formula C30H32BNOP2Ru+2 and a molecular weight of 596.42 g/mol.

Molecular Properties

Compound NameCID 168729147
PubChem CID168729147
Molecular FormulaC30H32BNOP2Ru+2
Molecular Weight596.42 g/mol
Exact Mass597.11
IUPAC Name—
SMILES[B].[CH-]=O.[Ru+3].c1ccc([PH+](C[CH-]C[N-]CC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H29NP2.CHO.B.Ru/c1-5-14-26(15-6-1)31(27-16-7-2-8-17-27)24-13-22-30-23-25-32(28-18-9-3-10-19-28)29-20-11-4-12-21-29;1-2;;/h1-21H,22-25H2;1H;;/q-2;-1;;+3/p+2
InChIKeySQJRXEUKDKDQKK-UHFFFAOYSA-P
XLogP4.64
TPSA31.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 168729147?
The IUPAC name of CID 168729147 (CID 168729147) is not available.
What is the SMILES notation for CID 168729147?
The canonical SMILES for CID 168729147 is [B].[CH-]=O.[Ru+3].c1ccc([PH+](C[CH-]C[N-]CC[PH+](c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 168729147?
The InChIKey is SQJRXEUKDKDQKK-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H29NP2.CHO.B.Ru/c1-5-14-26(15-6-1)31(27-16-7-2-8-17-27)24-13-22-30-23-25-32(28-18-9-3-10-19-28)29-20-11-4-12-21-29;1-2;;/h1-21H,22-25H2;1H;;/q-2;-1;;+3/p+2.
What are the key properties of CID 168729147?
CID 168729147 has a molecular weight of 596.42 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168729147 is sourced from PubChem (CID 168729147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).