CID 174120744

C56H42BN2OS2 — CID 174120744

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(cc4[B]3)sc3ccccc35)c3c2sc2ccccc23)cc1
InChIInChI=1S/C56H42BN2OS2/c1-55(2,3)30-19-22-32(23-20-30)58-41-29-45-36(33-13-7-10-16-44(33)60-45)26-38(41)51-52-53-49(50-35-15-9-12-18-47(35)62-54(50)51)39-25-31(56(4,5)6)21-24-42(39)59(53)43-27-37-34-14-8-11-17-46(34)61-48(37)28-40(43)57-52/h7-29,58H,1-6H3
InChIKeyTYTCDKNPSFGPBQ-UHFFFAOYSA-N
MW833.91 g/mol
LogP15.39
Rot. Bonds3

About CID 174120744

CID 174120744 (PubChem CID 174120744) has the molecular formula C56H42BN2OS2 and a molecular weight of 833.91 g/mol.

Molecular Properties

Compound NameCID 174120744
PubChem CID174120744
Molecular FormulaC56H42BN2OS2
Molecular Weight833.91 g/mol
Exact Mass833.28
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(cc4[B]3)sc3ccccc35)c3c2sc2ccccc23)cc1
InChIInChI=1S/C56H42BN2OS2/c1-55(2,3)30-19-22-32(23-20-30)58-41-29-45-36(33-13-7-10-16-44(33)60-45)26-38(41)51-52-53-49(50-35-15-9-12-18-47(35)62-54(50)51)39-25-31(56(4,5)6)21-24-42(39)59(53)43-27-37-34-14-8-11-17-46(34)61-48(37)28-40(43)57-52/h7-29,58H,1-6H3
InChIKeyTYTCDKNPSFGPBQ-UHFFFAOYSA-N
XLogP15.39
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.91
LogP ≤ 515.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174120360
CID 174120360
CID 174120884
CID 174120884
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CID 174127822
CID 174123026
CID 174123026
CID 174122955
CID 174122955
CID 174122468
CID 174122468
CID 174128698
CID 174128698
CID 174126933
CID 174126933
CID 174122499
CID 174122499
CID 174119886
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CID 174119493

Frequently Asked Questions

What is the IUPAC name of CID 174120744?
The IUPAC name of CID 174120744 (CID 174120744) is not available.
What is the SMILES notation for CID 174120744?
The canonical SMILES for CID 174120744 is CC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(cc4[B]3)sc3ccccc35)c3c2sc2ccccc23)cc1.
What is the InChIKey of CID 174120744?
The InChIKey is TYTCDKNPSFGPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42BN2OS2/c1-55(2,3)30-19-22-32(23-20-30)58-41-29-45-36(33-13-7-10-16-44(33)60-45)26-38(41)51-52-53-49(50-35-15-9-12-18-47(35)62-54(50)51)39-25-31(56(4,5)6)21-24-42(39)59(53)43-27-37-34-14-8-11-17-46(34)61-48(37)28-40(43)57-52/h7-29,58H,1-6H3.
What are the key properties of CID 174120744?
CID 174120744 has a molecular weight of 833.91 g/mol, XLogP of 15.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120744 is sourced from PubChem (CID 174120744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).