CID 135053310

C43H36CoO4P — CID 135053310

IUPAC—
SMILESCOC(=O)/[C-]=C(C(=[C-]/c1ccccc1)/C(=O)OC)\c1ccccc1.[CH]1C=CC=C1.[Co+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H16O4.C18H15P.C5H5.Co/c1-23-19(21)14-17(16-11-7-4-8-12-16)18(20(22)24-2)13-15-9-5-3-6-10-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;/h3-12H,1-2H3;1-15H;1-5H;/q-2;;;+2
InChIKeyRFBOGZGGKIRIHJ-UHFFFAOYSA-N
MW706.66 g/mol
LogP7.76
Rot. Bonds8

About CID 135053310

CID 135053310 (PubChem CID 135053310) has the molecular formula C43H36CoO4P and a molecular weight of 706.66 g/mol.

Molecular Properties

Compound NameCID 135053310
PubChem CID135053310
Molecular FormulaC43H36CoO4P
Molecular Weight706.66 g/mol
Exact Mass706.17
IUPAC Name—
SMILESCOC(=O)/[C-]=C(C(=[C-]/c1ccccc1)/C(=O)OC)\c1ccccc1.[CH]1C=CC=C1.[Co+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H16O4.C18H15P.C5H5.Co/c1-23-19(21)14-17(16-11-7-4-8-12-16)18(20(22)24-2)13-15-9-5-3-6-10-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;/h3-12H,1-2H3;1-15H;1-5H;/q-2;;;+2
InChIKeyRFBOGZGGKIRIHJ-UHFFFAOYSA-N
XLogP7.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.66
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135053310?
The IUPAC name of CID 135053310 (CID 135053310) is not available.
What is the SMILES notation for CID 135053310?
The canonical SMILES for CID 135053310 is COC(=O)/[C-]=C(C(=[C-]/c1ccccc1)/C(=O)OC)\c1ccccc1.[CH]1C=CC=C1.[Co+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 135053310?
The InChIKey is RFBOGZGGKIRIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4.C18H15P.C5H5.Co/c1-23-19(21)14-17(16-11-7-4-8-12-16)18(20(22)24-2)13-15-9-5-3-6-10-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;/h3-12H,1-2H3;1-15H;1-5H;/q-2;;;+2.
What are the key properties of CID 135053310?
CID 135053310 has a molecular weight of 706.66 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135053310 is sourced from PubChem (CID 135053310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).