CID 174099064

C36H44B2O2 — CID 174099064

IUPAC—
SMILES[B]c1ccc2c(-c3c(OCC(CC)CCCC)ccc4cc([B])ccc34)c(OCC(CC)CCCC)ccc2c1
InChIInChI=1S/C36H44B2O2/c1-5-9-11-25(7-3)23-39-33-19-13-27-21-29(37)15-17-31(27)35(33)36-32-18-16-30(38)22-28(32)14-20-34(36)40-24-26(8-4)12-10-6-2/h13-22,25-26H,5-12,23-24H2,1-4H3
InChIKeyURMCHQGCCLJUJY-UHFFFAOYSA-N
MW530.37 g/mol
LogP8.44
Rot. Bonds15

About CID 174099064

CID 174099064 (PubChem CID 174099064) has the molecular formula C36H44B2O2 and a molecular weight of 530.37 g/mol.

Molecular Properties

Compound NameCID 174099064
PubChem CID174099064
Molecular FormulaC36H44B2O2
Molecular Weight530.37 g/mol
Exact Mass530.35
IUPAC Name—
SMILES[B]c1ccc2c(-c3c(OCC(CC)CCCC)ccc4cc([B])ccc34)c(OCC(CC)CCCC)ccc2c1
InChIInChI=1S/C36H44B2O2/c1-5-9-11-25(7-3)23-39-33-19-13-27-21-29(37)15-17-31(27)35(33)36-32-18-16-30(38)22-28(32)14-20-34(36)40-24-26(8-4)12-10-6-2/h13-22,25-26H,5-12,23-24H2,1-4H3
InChIKeyURMCHQGCCLJUJY-UHFFFAOYSA-N
XLogP8.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.37
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-ethylhexoxy)-4-methylaniline
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1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene
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Frequently Asked Questions

What is the IUPAC name of CID 174099064?
The IUPAC name of CID 174099064 (CID 174099064) is not available.
What is the SMILES notation for CID 174099064?
The canonical SMILES for CID 174099064 is [B]c1ccc2c(-c3c(OCC(CC)CCCC)ccc4cc([B])ccc34)c(OCC(CC)CCCC)ccc2c1.
What is the InChIKey of CID 174099064?
The InChIKey is URMCHQGCCLJUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44B2O2/c1-5-9-11-25(7-3)23-39-33-19-13-27-21-29(37)15-17-31(27)35(33)36-32-18-16-30(38)22-28(32)14-20-34(36)40-24-26(8-4)12-10-6-2/h13-22,25-26H,5-12,23-24H2,1-4H3.
What are the key properties of CID 174099064?
CID 174099064 has a molecular weight of 530.37 g/mol, XLogP of 8.44, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174099064 is sourced from PubChem (CID 174099064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).