CID 89311949

C30H39BO3P+ — CID 89311949

IUPAC—
SMILES[B][P+]([C@H](C)COCc1ccccc1)([C@H](C)COCc1ccccc1)[C@H](C)COCc1ccccc1
InChIInChI=1S/C30H39BO3P/c1-25(19-32-22-28-13-7-4-8-14-28)35(31,26(2)20-33-23-29-15-9-5-10-16-29)27(3)21-34-24-30-17-11-6-12-18-30/h4-18,25-27H,19-24H2,1-3H3/q+1/t25-,26-,27-/m1/s1
InChIKeyYGGAMMZMVYGRGW-ZONZVBGPSA-N
MW489.43 g/mol
LogP6.90
Rot. Bonds15

About CID 89311949

CID 89311949 (PubChem CID 89311949) has the molecular formula C30H39BO3P+ and a molecular weight of 489.43 g/mol.

Molecular Properties

Compound NameCID 89311949
PubChem CID89311949
Molecular FormulaC30H39BO3P+
Molecular Weight489.43 g/mol
Exact Mass489.27
IUPAC Name—
SMILES[B][P+]([C@H](C)COCc1ccccc1)([C@H](C)COCc1ccccc1)[C@H](C)COCc1ccccc1
InChIInChI=1S/C30H39BO3P/c1-25(19-32-22-28-13-7-4-8-14-28)35(31,26(2)20-33-23-29-15-9-5-10-16-29)27(3)21-34-24-30-17-11-6-12-18-30/h4-18,25-27H,19-24H2,1-3H3/q+1/t25-,26-,27-/m1/s1
InChIKeyYGGAMMZMVYGRGW-ZONZVBGPSA-N
XLogP6.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2,2-di(propan-2-yloxy)ethoxymethylbenzene
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(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
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(2-ethyl-3-methylbutoxy)methylbenzene
CID 90754542
ethane;phenylmethoxymethylbenzene
CID 90943549
2-phenylmethoxyethane-1,1-diol
CID 59866645
2,2-dibromoethoxymethylbenzene
CID 14668834
N-methyl-1,3-bis(phenylmethoxy)propan-2-amine
CID 20583824
2-methylidene-1-[(2R)-1-phenylmethoxypropan-2-yl]aziridine
CID 15857664
2-[(2-methylpropan-2-yl)oxy]propoxymethylbenzene
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Frequently Asked Questions

What is the IUPAC name of CID 89311949?
The IUPAC name of CID 89311949 (CID 89311949) is not available.
What is the SMILES notation for CID 89311949?
The canonical SMILES for CID 89311949 is [B][P+]([C@H](C)COCc1ccccc1)([C@H](C)COCc1ccccc1)[C@H](C)COCc1ccccc1.
What is the InChIKey of CID 89311949?
The InChIKey is YGGAMMZMVYGRGW-ZONZVBGPSA-N. The full InChI is InChI=1S/C30H39BO3P/c1-25(19-32-22-28-13-7-4-8-14-28)35(31,26(2)20-33-23-29-15-9-5-10-16-29)27(3)21-34-24-30-17-11-6-12-18-30/h4-18,25-27H,19-24H2,1-3H3/q+1/t25-,26-,27-/m1/s1.
What are the key properties of CID 89311949?
CID 89311949 has a molecular weight of 489.43 g/mol, XLogP of 6.90, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89311949 is sourced from PubChem (CID 89311949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).