CID 174017943

C41H26BN2S — CID 174017943

IUPAC—
SMILESCc1ccccc1Nc1cc2sc3ccccc3c2cc1-c1cc2ccccc2c2c1[B]c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C41H26BN2S/c1-24-11-2-7-18-34(24)43-35-23-38-31(28-15-6-9-20-37(28)45-38)22-30(35)32-21-25-12-3-4-13-26(25)41-39(32)42-33-17-10-16-29-27-14-5-8-19-36(27)44(41)40(29)33/h2-23,43H,1H3
InChIKeyIATUMSHWBSCQHS-UHFFFAOYSA-N
MW589.55 g/mol
LogP9.99
Rot. Bonds3

About CID 174017943

CID 174017943 (PubChem CID 174017943) has the molecular formula C41H26BN2S and a molecular weight of 589.55 g/mol.

Molecular Properties

Compound NameCID 174017943
PubChem CID174017943
Molecular FormulaC41H26BN2S
Molecular Weight589.55 g/mol
Exact Mass589.19
IUPAC Name—
SMILESCc1ccccc1Nc1cc2sc3ccccc3c2cc1-c1cc2ccccc2c2c1[B]c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C41H26BN2S/c1-24-11-2-7-18-34(24)43-35-23-38-31(28-15-6-9-20-37(28)45-38)22-30(35)32-21-25-12-3-4-13-26(25)41-39(32)42-33-17-10-16-29-27-14-5-8-19-36(27)44(41)40(29)33/h2-23,43H,1H3
InChIKeyIATUMSHWBSCQHS-UHFFFAOYSA-N
XLogP9.99
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.55
LogP ≤ 59.99
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 174019962
CID 174017872
CID 174017872
CID 174122499
CID 174122499
CID 174016158
CID 174016158
CID 174017719
CID 174017719
CID 174123049
CID 174123049
CID 174123026
CID 174123026
CID 174122878
CID 174122878
CID 174122955
CID 174122955
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CID 174127822

Frequently Asked Questions

What is the IUPAC name of CID 174017943?
The IUPAC name of CID 174017943 (CID 174017943) is not available.
What is the SMILES notation for CID 174017943?
The canonical SMILES for CID 174017943 is Cc1ccccc1Nc1cc2sc3ccccc3c2cc1-c1cc2ccccc2c2c1[B]c1cccc3c4ccccc4n-2c13.
What is the InChIKey of CID 174017943?
The InChIKey is IATUMSHWBSCQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26BN2S/c1-24-11-2-7-18-34(24)43-35-23-38-31(28-15-6-9-20-37(28)45-38)22-30(35)32-21-25-12-3-4-13-26(25)41-39(32)42-33-17-10-16-29-27-14-5-8-19-36(27)44(41)40(29)33/h2-23,43H,1H3.
What are the key properties of CID 174017943?
CID 174017943 has a molecular weight of 589.55 g/mol, XLogP of 9.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017943 is sourced from PubChem (CID 174017943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).