CID 174018464

C36H23BNS2 — CID 174018464

IUPAC—
SMILESCc1cc2c(c(-c3cccc4c3[nH]c3sc5ccccc5c34)c1)[B]c1cccc(c1C)-c1sc3ccccc3c1-2
InChIInChI=1S/C36H23BNS2/c1-19-17-26(22-12-7-13-25-32-24-10-4-6-16-30(24)40-36(32)38-34(22)25)33-27(18-19)31-23-9-3-5-15-29(23)39-35(31)21-11-8-14-28(37-33)20(21)2/h3-18,38H,1-2H3
InChIKeyYALVLNAGMOOAJB-UHFFFAOYSA-N
MW544.53 g/mol
LogP9.34
Rot. Bonds1

About CID 174018464

CID 174018464 (PubChem CID 174018464) has the molecular formula C36H23BNS2 and a molecular weight of 544.53 g/mol.

Molecular Properties

Compound NameCID 174018464
PubChem CID174018464
Molecular FormulaC36H23BNS2
Molecular Weight544.53 g/mol
Exact Mass544.14
IUPAC Name—
SMILESCc1cc2c(c(-c3cccc4c3[nH]c3sc5ccccc5c34)c1)[B]c1cccc(c1C)-c1sc3ccccc3c1-2
InChIInChI=1S/C36H23BNS2/c1-19-17-26(22-12-7-13-25-32-24-10-4-6-16-30(24)40-36(32)38-34(22)25)33-27(18-19)31-23-9-3-5-15-29(23)39-35(31)21-11-8-14-28(37-33)20(21)2/h3-18,38H,1-2H3
InChIKeyYALVLNAGMOOAJB-UHFFFAOYSA-N
XLogP9.34
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174018263
14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene
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1,2-dimethylindeno[1,2-b][1]benzothiol-10-one
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CID 174017549
CID 174017549
CID 174017629
CID 174017629
1-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)dibenzothiophene
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Frequently Asked Questions

What is the IUPAC name of CID 174018464?
The IUPAC name of CID 174018464 (CID 174018464) is not available.
What is the SMILES notation for CID 174018464?
The canonical SMILES for CID 174018464 is Cc1cc2c(c(-c3cccc4c3[nH]c3sc5ccccc5c34)c1)[B]c1cccc(c1C)-c1sc3ccccc3c1-2.
What is the InChIKey of CID 174018464?
The InChIKey is YALVLNAGMOOAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BNS2/c1-19-17-26(22-12-7-13-25-32-24-10-4-6-16-30(24)40-36(32)38-34(22)25)33-27(18-19)31-23-9-3-5-15-29(23)39-35(31)21-11-8-14-28(37-33)20(21)2/h3-18,38H,1-2H3.
What are the key properties of CID 174018464?
CID 174018464 has a molecular weight of 544.53 g/mol, XLogP of 9.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018464 is sourced from PubChem (CID 174018464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).