CID 134837833

C28H35NOPY- — CID 134837833

IUPAC—
SMILESO=[P@]1(N(C2CCCCC2)C2CCCCC2)C(c2ccccc2)=C[CH-][C@H]1c1ccccc1.[Y]
InChIInChI=1S/C28H35NOP.Y/c30-31(29(25-17-9-3-10-18-25)26-19-11-4-12-20-26)27(23-13-5-1-6-14-23)21-22-28(31)24-15-7-2-8-16-24;/h1-2,5-8,13-16,21-22,25-27H,3-4,9-12,17-20H2;/q-1;/t27-,31-;/m0./s1
InChIKeyKPNLVLIEEJIPEW-BKCZFPKYSA-N
MW521.47 g/mol
LogP8.23
Rot. Bonds5

About CID 134837833

CID 134837833 (PubChem CID 134837833) has the molecular formula C28H35NOPY- and a molecular weight of 521.47 g/mol.

Molecular Properties

Compound NameCID 134837833
PubChem CID134837833
Molecular FormulaC28H35NOPY-
Molecular Weight521.47 g/mol
Exact Mass521.15
IUPAC Name—
SMILESO=[P@]1(N(C2CCCCC2)C2CCCCC2)C(c2ccccc2)=C[CH-][C@H]1c1ccccc1.[Y]
InChIInChI=1S/C28H35NOP.Y/c30-31(29(25-17-9-3-10-18-25)26-19-11-4-12-20-26)27(23-13-5-1-6-14-23)21-22-28(31)24-15-7-2-8-16-24;/h1-2,5-8,13-16,21-22,25-27H,3-4,9-12,17-20H2;/q-1;/t27-,31-;/m0./s1
InChIKeyKPNLVLIEEJIPEW-BKCZFPKYSA-N
XLogP8.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 CID 134837833?
The IUPAC name of CID 134837833 (CID 134837833) is not available.
What is the SMILES notation for CID 134837833?
The canonical SMILES for CID 134837833 is O=[P@]1(N(C2CCCCC2)C2CCCCC2)C(c2ccccc2)=C[CH-][C@H]1c1ccccc1.[Y].
What is the InChIKey of CID 134837833?
The InChIKey is KPNLVLIEEJIPEW-BKCZFPKYSA-N. The full InChI is InChI=1S/C28H35NOP.Y/c30-31(29(25-17-9-3-10-18-25)26-19-11-4-12-20-26)27(23-13-5-1-6-14-23)21-22-28(31)24-15-7-2-8-16-24;/h1-2,5-8,13-16,21-22,25-27H,3-4,9-12,17-20H2;/q-1;/t27-,31-;/m0./s1.
What are the key properties of CID 134837833?
CID 134837833 has a molecular weight of 521.47 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134837833 is sourced from PubChem (CID 134837833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).