CID 162235627

C29H44B2O3 — CID 162235627

IUPAC—
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.O[B]O[B]O
InChIInChI=1S/C29H42.B2H2O3/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;3-1-5-2-4/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;3-4H
InChIKeySNTSMQQFZLUHMC-UHFFFAOYSA-N
MW462.29 g/mol
LogP7.51
Rot. Bonds16

About CID 162235627

CID 162235627 (PubChem CID 162235627) has the molecular formula C29H44B2O3 and a molecular weight of 462.29 g/mol.

Molecular Properties

Compound NameCID 162235627
PubChem CID162235627
Molecular FormulaC29H44B2O3
Molecular Weight462.29 g/mol
Exact Mass462.35
IUPAC Name—
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.O[B]O[B]O
InChIInChI=1S/C29H42.B2H2O3/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;3-1-5-2-4/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;3-4H
InChIKeySNTSMQQFZLUHMC-UHFFFAOYSA-N
XLogP7.51
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.29
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-(9-octylfluoren-9-yl)propanoate
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9,9-dioctylfluorene;ethane;fluoren-9-one;methane
CID 158051918
9,9-dioctylfluorene;2-methylpyrimidine
CID 174872093
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-bromo-9,9-dihexylfluorene
CID 18674600
3-bromo-9,9-dioctylfluorene
CID 139567905
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
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9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of CID 162235627?
The IUPAC name of CID 162235627 (CID 162235627) is not available.
What is the SMILES notation for CID 162235627?
The canonical SMILES for CID 162235627 is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21.O[B]O[B]O.
What is the InChIKey of CID 162235627?
The InChIKey is SNTSMQQFZLUHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42.B2H2O3/c1-3-5-7-9-11-17-23-29(24-18-12-10-8-6-4-2)27-21-15-13-19-25(27)26-20-14-16-22-28(26)29;3-1-5-2-4/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3;3-4H.
What are the key properties of CID 162235627?
CID 162235627 has a molecular weight of 462.29 g/mol, XLogP of 7.51, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162235627 is sourced from PubChem (CID 162235627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).