CID 135002904

C40H43OPZr — CID 135002904

IUPAC—
SMILESCCCC/[C-]=C(CCCC)/C(=[C-]/P(=O)(c1ccccc1)c1ccccc1)c1ccccc1.[CH]1C=CC=C1.[CH]1C=CC=C1.[Zr+2]
InChIInChI=1S/C30H33OP.2C5H5.Zr/c1-3-5-10-18-26(17-6-4-2)30(27-19-11-7-12-20-27)25-32(31,28-21-13-8-14-22-28)29-23-15-9-16-24-29;2*1-2-4-5-3-1;/h7-9,11-16,19-24H,3-6,10,17H2,1-2H3;2*1-5H;/q-2;;;+2
InChIKeyQDRYIVOMFWHFPB-UHFFFAOYSA-N
MW661.98 g/mol
LogP10.59
Rot. Bonds11

About CID 135002904

CID 135002904 (PubChem CID 135002904) has the molecular formula C40H43OPZr and a molecular weight of 661.98 g/mol.

Molecular Properties

Compound NameCID 135002904
PubChem CID135002904
Molecular FormulaC40H43OPZr
Molecular Weight661.98 g/mol
Exact Mass660.21
IUPAC Name—
SMILESCCCC/[C-]=C(CCCC)/C(=[C-]/P(=O)(c1ccccc1)c1ccccc1)c1ccccc1.[CH]1C=CC=C1.[CH]1C=CC=C1.[Zr+2]
InChIInChI=1S/C30H33OP.2C5H5.Zr/c1-3-5-10-18-26(17-6-4-2)30(27-19-11-7-12-20-27)25-32(31,28-21-13-8-14-22-28)29-23-15-9-16-24-29;2*1-2-4-5-3-1;/h7-9,11-16,19-24H,3-6,10,17H2,1-2H3;2*1-5H;/q-2;;;+2
InChIKeyQDRYIVOMFWHFPB-UHFFFAOYSA-N
XLogP10.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.98
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 135002904?
The IUPAC name of CID 135002904 (CID 135002904) is not available.
What is the SMILES notation for CID 135002904?
The canonical SMILES for CID 135002904 is CCCC/[C-]=C(CCCC)/C(=[C-]/P(=O)(c1ccccc1)c1ccccc1)c1ccccc1.[CH]1C=CC=C1.[CH]1C=CC=C1.[Zr+2].
What is the InChIKey of CID 135002904?
The InChIKey is QDRYIVOMFWHFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33OP.2C5H5.Zr/c1-3-5-10-18-26(17-6-4-2)30(27-19-11-7-12-20-27)25-32(31,28-21-13-8-14-22-28)29-23-15-9-16-24-29;2*1-2-4-5-3-1;/h7-9,11-16,19-24H,3-6,10,17H2,1-2H3;2*1-5H;/q-2;;;+2.
What are the key properties of CID 135002904?
CID 135002904 has a molecular weight of 661.98 g/mol, XLogP of 10.59, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135002904 is sourced from PubChem (CID 135002904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).