CID 123329952

C37H35BNO2 — CID 123329952

IUPAC—
SMILESCC1(C)c2cc([B]OC(C)(C)C(C)(C)O)ccc2-n2c3ccccc3c3ccc(-c4cccc5ccccc45)c1c32
InChIInChI=1S/C37H35BNO2/c1-35(2)30-22-24(38-41-37(5,6)36(3,4)40)18-21-32(30)39-31-17-10-9-15-27(31)29-20-19-28(33(35)34(29)39)26-16-11-13-23-12-7-8-14-25(23)26/h7-22,40H,1-6H3
InChIKeyGSBOIURLEQCNHP-UHFFFAOYSA-N
MW536.50 g/mol
LogP8.05
Rot. Bonds5

About CID 123329952

CID 123329952 (PubChem CID 123329952) has the molecular formula C37H35BNO2 and a molecular weight of 536.50 g/mol.

Molecular Properties

Compound NameCID 123329952
PubChem CID123329952
Molecular FormulaC37H35BNO2
Molecular Weight536.50 g/mol
Exact Mass536.28
IUPAC Name—
SMILESCC1(C)c2cc([B]OC(C)(C)C(C)(C)O)ccc2-n2c3ccccc3c3ccc(-c4cccc5ccccc45)c1c32
InChIInChI=1S/C37H35BNO2/c1-35(2)30-22-24(38-41-37(5,6)36(3,4)40)18-21-32(30)39-31-17-10-9-15-27(31)29-20-19-28(33(35)34(29)39)26-16-11-13-23-12-7-8-14-25(23)26/h7-22,40H,1-6H3
InChIKeyGSBOIURLEQCNHP-UHFFFAOYSA-N
XLogP8.05
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 58.05
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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2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
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3,3-dimethyl-16-(9-phenylcarbazol-1-yl)-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
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Frequently Asked Questions

What is the IUPAC name of CID 123329952?
The IUPAC name of CID 123329952 (CID 123329952) is not available.
What is the SMILES notation for CID 123329952?
The canonical SMILES for CID 123329952 is CC1(C)c2cc([B]OC(C)(C)C(C)(C)O)ccc2-n2c3ccccc3c3ccc(-c4cccc5ccccc45)c1c32.
What is the InChIKey of CID 123329952?
The InChIKey is GSBOIURLEQCNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35BNO2/c1-35(2)30-22-24(38-41-37(5,6)36(3,4)40)18-21-32(30)39-31-17-10-9-15-27(31)29-20-19-28(33(35)34(29)39)26-16-11-13-23-12-7-8-14-25(23)26/h7-22,40H,1-6H3.
What are the key properties of CID 123329952?
CID 123329952 has a molecular weight of 536.50 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123329952 is sourced from PubChem (CID 123329952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).