CID 174018477

C39H30BN2O2Si — CID 174018477

IUPAC—
SMILESCc1cc(-c2cc3c(cc2Nc2ccccc2)Oc2ccccc2O3)c2c(c1)N1c3ccccc3[Si](C)(C)c3cccc(c31)[B]2
InChIInChI=1S/C39H30BN2O2Si/c1-24-20-27(26-22-34-35(44-33-17-9-8-16-32(33)43-34)23-29(26)41-25-12-5-4-6-13-25)38-31(21-24)42-30-15-7-10-18-36(30)45(2,3)37-19-11-14-28(40-38)39(37)42/h4-23,41H,1-3H3
InChIKeyJKQNKBQYAXJWLZ-UHFFFAOYSA-N
MW597.58 g/mol
LogP7.88
Rot. Bonds3

About CID 174018477

CID 174018477 (PubChem CID 174018477) has the molecular formula C39H30BN2O2Si and a molecular weight of 597.58 g/mol.

Molecular Properties

Compound NameCID 174018477
PubChem CID174018477
Molecular FormulaC39H30BN2O2Si
Molecular Weight597.58 g/mol
Exact Mass597.22
IUPAC Name—
SMILESCc1cc(-c2cc3c(cc2Nc2ccccc2)Oc2ccccc2O3)c2c(c1)N1c3ccccc3[Si](C)(C)c3cccc(c31)[B]2
InChIInChI=1S/C39H30BN2O2Si/c1-24-20-27(26-22-34-35(44-33-17-9-8-16-32(33)43-34)23-29(26)41-25-12-5-4-6-13-25)38-31(21-24)42-30-15-7-10-18-36(30)45(2,3)37-19-11-14-28(40-38)39(37)42/h4-23,41H,1-3H3
InChIKeyJKQNKBQYAXJWLZ-UHFFFAOYSA-N
XLogP7.88
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.58
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174018468
CID 174017578
CID 174017578
CID 174017920
CID 174017920
CID 174017833
CID 174017833
CID 174015503
CID 174015503
CID 174017976
CID 174017976
CID 174017395
CID 174017395
CID 174147504
CID 174147504
CID 174017892
CID 174017892
CID 174017686
CID 174017686
CID 174017585
CID 174017585
CID 174016956
CID 174016956

Frequently Asked Questions

What is the IUPAC name of CID 174018477?
The IUPAC name of CID 174018477 (CID 174018477) is not available.
What is the SMILES notation for CID 174018477?
The canonical SMILES for CID 174018477 is Cc1cc(-c2cc3c(cc2Nc2ccccc2)Oc2ccccc2O3)c2c(c1)N1c3ccccc3[Si](C)(C)c3cccc(c31)[B]2.
What is the InChIKey of CID 174018477?
The InChIKey is JKQNKBQYAXJWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30BN2O2Si/c1-24-20-27(26-22-34-35(44-33-17-9-8-16-32(33)43-34)23-29(26)41-25-12-5-4-6-13-25)38-31(21-24)42-30-15-7-10-18-36(30)45(2,3)37-19-11-14-28(40-38)39(37)42/h4-23,41H,1-3H3.
What are the key properties of CID 174018477?
CID 174018477 has a molecular weight of 597.58 g/mol, XLogP of 7.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018477 is sourced from PubChem (CID 174018477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).