CID 174017686

C38H26BN2S — CID 174017686

IUPAC—
SMILESCc1cc(-c2cc3sc4ccccc4c3cc2Nc2ccccc2C)c2c(c1)-n1c3ccccc3c3cccc(c31)[B]2
InChIInChI=1S/C38H26BN2S/c1-22-18-29(37-34(19-22)41-33-16-7-4-11-24(33)26-13-9-14-30(39-37)38(26)41)27-21-36-28(25-12-5-8-17-35(25)42-36)20-32(27)40-31-15-6-3-10-23(31)2/h3-21,40H,1-2H3
InChIKeySEPDZZXGYFGJCJ-UHFFFAOYSA-N
MW553.52 g/mol
LogP9.15
Rot. Bonds3

About CID 174017686

CID 174017686 (PubChem CID 174017686) has the molecular formula C38H26BN2S and a molecular weight of 553.52 g/mol.

Molecular Properties

Compound NameCID 174017686
PubChem CID174017686
Molecular FormulaC38H26BN2S
Molecular Weight553.52 g/mol
Exact Mass553.19
IUPAC Name—
SMILESCc1cc(-c2cc3sc4ccccc4c3cc2Nc2ccccc2C)c2c(c1)-n1c3ccccc3c3cccc(c31)[B]2
InChIInChI=1S/C38H26BN2S/c1-22-18-29(37-34(19-22)41-33-16-7-4-11-24(33)26-13-9-14-30(39-37)38(26)41)27-21-36-28(25-12-5-8-17-35(25)42-36)20-32(27)40-31-15-6-3-10-23(31)2/h3-21,40H,1-2H3
InChIKeySEPDZZXGYFGJCJ-UHFFFAOYSA-N
XLogP9.15
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 59.15
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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CID 174019962
CID 174017719
CID 174017719
CID 174018468
CID 174018468
CID 174014848
CID 174014848
CID 174122878
CID 174122878
CID 174016369
CID 174016369
CID 174018237
CID 174018237
CID 174017614
CID 174017614
[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 155761815
CID 174123026
CID 174123026

Frequently Asked Questions

What is the IUPAC name of CID 174017686?
The IUPAC name of CID 174017686 (CID 174017686) is not available.
What is the SMILES notation for CID 174017686?
The canonical SMILES for CID 174017686 is Cc1cc(-c2cc3sc4ccccc4c3cc2Nc2ccccc2C)c2c(c1)-n1c3ccccc3c3cccc(c31)[B]2.
What is the InChIKey of CID 174017686?
The InChIKey is SEPDZZXGYFGJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26BN2S/c1-22-18-29(37-34(19-22)41-33-16-7-4-11-24(33)26-13-9-14-30(39-37)38(26)41)27-21-36-28(25-12-5-8-17-35(25)42-36)20-32(27)40-31-15-6-3-10-23(31)2/h3-21,40H,1-2H3.
What are the key properties of CID 174017686?
CID 174017686 has a molecular weight of 553.52 g/mol, XLogP of 9.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017686 is sourced from PubChem (CID 174017686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).