CID 59129967

C28H34RaRbY2-2 — CID 59129967

IUPAC—
SMILESCC1c2cc(CC3CC[CH-]CC3)ccc2-c2ccc(CC3CC[CH-]CC3)cc21.[Ra].[Rb].[Y].[Y]
InChIInChI=1S/C28H34.Ra.Rb.2Y/c1-20-27-18-23(16-21-8-4-2-5-9-21)12-14-25(27)26-15-13-24(19-28(20)26)17-22-10-6-3-7-11-22;;;;/h2-3,12-15,18-22H,4-11,16-17H2,1H3;;;;/q-2;;;;
InChIKeyQIJJHUPVDPRFRF-UHFFFAOYSA-N
MW859.86 g/mol
LogP7.31
Rot. Bonds4

About CID 59129967

CID 59129967 (PubChem CID 59129967) has the molecular formula C28H34RaRbY2-2 and a molecular weight of 859.86 g/mol.

Molecular Properties

Compound NameCID 59129967
PubChem CID59129967
Molecular FormulaC28H34RaRbY2-2
Molecular Weight859.86 g/mol
Exact Mass859.02
IUPAC Name—
SMILESCC1c2cc(CC3CC[CH-]CC3)ccc2-c2ccc(CC3CC[CH-]CC3)cc21.[Ra].[Rb].[Y].[Y]
InChIInChI=1S/C28H34.Ra.Rb.2Y/c1-20-27-18-23(16-21-8-4-2-5-9-21)12-14-25(27)26-15-13-24(19-28(20)26)17-22-10-6-3-7-11-22;;;;/h2-3,12-15,18-22H,4-11,16-17H2,1H3;;;;/q-2;;;;
InChIKeyQIJJHUPVDPRFRF-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.86
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59129967?
The IUPAC name of CID 59129967 (CID 59129967) is not available.
What is the SMILES notation for CID 59129967?
The canonical SMILES for CID 59129967 is CC1c2cc(CC3CC[CH-]CC3)ccc2-c2ccc(CC3CC[CH-]CC3)cc21.[Ra].[Rb].[Y].[Y].
What is the InChIKey of CID 59129967?
The InChIKey is QIJJHUPVDPRFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34.Ra.Rb.2Y/c1-20-27-18-23(16-21-8-4-2-5-9-21)12-14-25(27)26-15-13-24(19-28(20)26)17-22-10-6-3-7-11-22;;;;/h2-3,12-15,18-22H,4-11,16-17H2,1H3;;;;/q-2;;;;.
What are the key properties of CID 59129967?
CID 59129967 has a molecular weight of 859.86 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59129967 is sourced from PubChem (CID 59129967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).