CID 174096930

C35H42B2O — CID 174096930

IUPAC—
SMILES[B]c1ccc2c(-c3c(CC(CC)CCCC)ccc4ccc([B])cc34)c(OC(CC)CCCC)ccc2c1
InChIInChI=1S/C35H42B2O/c1-5-9-11-24(7-3)21-27-14-13-25-15-17-29(37)23-32(25)34(27)35-31-19-18-28(36)22-26(31)16-20-33(35)38-30(8-4)12-10-6-2/h13-20,22-24,30H,5-12,21H2,1-4H3
InChIKeyLIDBLQINJVNISH-UHFFFAOYSA-N
MW500.34 g/mol
LogP8.35
Rot. Bonds13

About CID 174096930

CID 174096930 (PubChem CID 174096930) has the molecular formula C35H42B2O and a molecular weight of 500.34 g/mol.

Molecular Properties

Compound NameCID 174096930
PubChem CID174096930
Molecular FormulaC35H42B2O
Molecular Weight500.34 g/mol
Exact Mass500.34
IUPAC Name—
SMILES[B]c1ccc2c(-c3c(CC(CC)CCCC)ccc4ccc([B])cc34)c(OC(CC)CCCC)ccc2c1
InChIInChI=1S/C35H42B2O/c1-5-9-11-24(7-3)21-27-14-13-25-15-17-29(37)23-32(25)34(27)35-31-19-18-28(36)22-26(31)16-20-33(35)38-30(8-4)12-10-6-2/h13-20,22-24,30H,5-12,21H2,1-4H3
InChIKeyLIDBLQINJVNISH-UHFFFAOYSA-N
XLogP8.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.34
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174096930?
The IUPAC name of CID 174096930 (CID 174096930) is not available.
What is the SMILES notation for CID 174096930?
The canonical SMILES for CID 174096930 is [B]c1ccc2c(-c3c(CC(CC)CCCC)ccc4ccc([B])cc34)c(OC(CC)CCCC)ccc2c1.
What is the InChIKey of CID 174096930?
The InChIKey is LIDBLQINJVNISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42B2O/c1-5-9-11-24(7-3)21-27-14-13-25-15-17-29(37)23-32(25)34(27)35-31-19-18-28(36)22-26(31)16-20-33(35)38-30(8-4)12-10-6-2/h13-20,22-24,30H,5-12,21H2,1-4H3.
What are the key properties of CID 174096930?
CID 174096930 has a molecular weight of 500.34 g/mol, XLogP of 8.35, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096930 is sourced from PubChem (CID 174096930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).