CID 59729540

C23H36BIOP — CID 59729540

IUPAC—
SMILESC=C(C)CC(C)CC(C)(C[B]P(I)C(C)(CO)c1ccccc1)CC(=C)C
InChIInChI=1S/C23H36BIOP/c1-18(2)13-20(5)15-22(6,14-19(3)4)16-24-27(25)23(7,17-26)21-11-9-8-10-12-21/h8-12,20,26H,1,3,13-17H2,2,4-7H3
InChIKeyHMMQEOPGQDIMFD-UHFFFAOYSA-N
MW497.23 g/mol
LogP7.73
Rot. Bonds12

About CID 59729540

CID 59729540 (PubChem CID 59729540) has the molecular formula C23H36BIOP and a molecular weight of 497.23 g/mol.

Molecular Properties

Compound NameCID 59729540
PubChem CID59729540
Molecular FormulaC23H36BIOP
Molecular Weight497.23 g/mol
Exact Mass497.16
IUPAC Name—
SMILESC=C(C)CC(C)CC(C)(C[B]P(I)C(C)(CO)c1ccccc1)CC(=C)C
InChIInChI=1S/C23H36BIOP/c1-18(2)13-20(5)15-22(6,14-19(3)4)16-24-27(25)23(7,17-26)21-11-9-8-10-12-21/h8-12,20,26H,1,3,13-17H2,2,4-7H3
InChIKeyHMMQEOPGQDIMFD-UHFFFAOYSA-N
XLogP7.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.23
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 59729541
CID 59729541
2,4,6,8-tetramethyl-6-(2-methylpropyl)non-1-ene
CID 21361186
2-N,2-N,5-trimethyl-3-phenylhex-5-ene-2,3-diamine
CID 43829541
5-methyl-3-phenylhex-5-ene-1,3-diol
CID 90346624
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
3,5-dimethyl-3-phenylhex-5-en-2-one
CID 59318271
3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
CID 11769614
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
1,1-diphenyl-2-tri(propan-2-yl)silylprop-2-en-1-ol
CID 102344932
(2R)-3-methyl-2-phenylbut-3-en-2-ol
CID 102163421
(4-diphenylphosphanyl-5-ethyl-2,7-dimethylocta-1,7-dien-4-yl)-diphenylphosphane
CID 174048387
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282

Frequently Asked Questions

What is the IUPAC name of CID 59729540?
The IUPAC name of CID 59729540 (CID 59729540) is not available.
What is the SMILES notation for CID 59729540?
The canonical SMILES for CID 59729540 is C=C(C)CC(C)CC(C)(C[B]P(I)C(C)(CO)c1ccccc1)CC(=C)C.
What is the InChIKey of CID 59729540?
The InChIKey is HMMQEOPGQDIMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BIOP/c1-18(2)13-20(5)15-22(6,14-19(3)4)16-24-27(25)23(7,17-26)21-11-9-8-10-12-21/h8-12,20,26H,1,3,13-17H2,2,4-7H3.
What are the key properties of CID 59729540?
CID 59729540 has a molecular weight of 497.23 g/mol, XLogP of 7.73, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59729540 is sourced from PubChem (CID 59729540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).