CID 140759310

C38H37B2O2 — CID 140759310

IUPAC—
SMILES[B]c1ccc(C(C)(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)c2ccc(-c3cc4c(c5ccccc35)CC4)cc2)cc1
InChIInChI=1S/C38H37B2O2/c1-36(2,41)37(3,4)42-40-31-21-17-29(18-22-31)38(5,28-15-19-30(39)20-16-28)27-13-10-25(11-14-27)35-24-26-12-23-32(26)33-8-6-7-9-34(33)35/h6-11,13-22,24,41H,12,23H2,1-5H3
InChIKeyNPWFPXABPLSUEJ-UHFFFAOYSA-N
MW547.34 g/mol
LogP6.56
Rot. Bonds8

About CID 140759310

CID 140759310 (PubChem CID 140759310) has the molecular formula C38H37B2O2 and a molecular weight of 547.34 g/mol.

Molecular Properties

Compound NameCID 140759310
PubChem CID140759310
Molecular FormulaC38H37B2O2
Molecular Weight547.34 g/mol
Exact Mass547.30
IUPAC Name—
SMILES[B]c1ccc(C(C)(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)c2ccc(-c3cc4c(c5ccccc35)CC4)cc2)cc1
InChIInChI=1S/C38H37B2O2/c1-36(2,41)37(3,4)42-40-31-21-17-29(18-22-31)38(5,28-15-19-30(39)20-16-28)27-13-10-25(11-14-27)35-24-26-12-23-32(26)33-8-6-7-9-34(33)35/h6-11,13-22,24,41H,12,23H2,1-5H3
InChIKeyNPWFPXABPLSUEJ-UHFFFAOYSA-N
XLogP6.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.34
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140759310?
The IUPAC name of CID 140759310 (CID 140759310) is not available.
What is the SMILES notation for CID 140759310?
The canonical SMILES for CID 140759310 is [B]c1ccc(C(C)(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)c2ccc(-c3cc4c(c5ccccc35)CC4)cc2)cc1.
What is the InChIKey of CID 140759310?
The InChIKey is NPWFPXABPLSUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37B2O2/c1-36(2,41)37(3,4)42-40-31-21-17-29(18-22-31)38(5,28-15-19-30(39)20-16-28)27-13-10-25(11-14-27)35-24-26-12-23-32(26)33-8-6-7-9-34(33)35/h6-11,13-22,24,41H,12,23H2,1-5H3.
What are the key properties of CID 140759310?
CID 140759310 has a molecular weight of 547.34 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140759310 is sourced from PubChem (CID 140759310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).