CID 147966108

C43H37BNO2 — CID 147966108

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H37BNO2/c1-41(2,46)42(3,4)47-44-31-23-26-40-36(27-31)34-20-12-14-22-39(34)45(40)32-24-25-38-35(28-32)33-19-11-13-21-37(33)43(38,29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-28,46H,1-4H3
InChIKeyQLECVJOZNDNLIQ-UHFFFAOYSA-N
MW610.59 g/mol
LogP8.96
Rot. Bonds7

About CID 147966108

CID 147966108 (PubChem CID 147966108) has the molecular formula C43H37BNO2 and a molecular weight of 610.59 g/mol.

Molecular Properties

Compound NameCID 147966108
PubChem CID147966108
Molecular FormulaC43H37BNO2
Molecular Weight610.59 g/mol
Exact Mass610.29
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H37BNO2/c1-41(2,46)42(3,4)47-44-31-23-26-40-36(27-31)34-20-12-14-22-39(34)45(40)32-24-25-38-35(28-32)33-19-11-13-21-37(33)43(38,29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-28,46H,1-4H3
InChIKeyQLECVJOZNDNLIQ-UHFFFAOYSA-N
XLogP8.96
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.59
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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9-[2-[6-[3,6-bis(2-phenylphenyl)carbazol-9-yl]-9,9-diphenylfluoren-3-yl]phenyl]-3,6-bis(2-phenylphenyl)carbazole
CID 166010998
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Frequently Asked Questions

What is the IUPAC name of CID 147966108?
The IUPAC name of CID 147966108 (CID 147966108) is not available.
What is the SMILES notation for CID 147966108?
The canonical SMILES for CID 147966108 is CC(C)(O)C(C)(C)O[B]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)-c1ccccc1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 147966108?
The InChIKey is QLECVJOZNDNLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37BNO2/c1-41(2,46)42(3,4)47-44-31-23-26-40-36(27-31)34-20-12-14-22-39(34)45(40)32-24-25-38-35(28-32)33-19-11-13-21-37(33)43(38,29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-28,46H,1-4H3.
What are the key properties of CID 147966108?
CID 147966108 has a molecular weight of 610.59 g/mol, XLogP of 8.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147966108 is sourced from PubChem (CID 147966108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).