CID 174122820

C67H54BN2OS — CID 174122820

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4oc(-c7ccccc7)c(-c7ccccc7)c4cc2-5)sc2ccccc26)-c2ccc(C(C)(C)C)cc2C3(C)C)cc1
InChIInChI=1S/C67H54BN2OS/c1-65(2,3)40-23-26-42(27-24-40)69-55-35-53-47(43-28-25-41(66(4,5)6)31-52(43)67(53,7)8)32-48(55)45-29-30-46-49-33-50-44-21-15-16-22-59(44)72-60(50)37-56(49)70-57-34-51-58(36-54(57)68-62(45)63(46)70)71-64(39-19-13-10-14-20-39)61(51)38-17-11-9-12-18-38/h9-37,69H,1-8H3
InChIKeyFQGJDPMQJUHQBI-UHFFFAOYSA-N
MW946.06 g/mol
LogP17.51
Rot. Bonds5

About CID 174122820

CID 174122820 (PubChem CID 174122820) has the molecular formula C67H54BN2OS and a molecular weight of 946.06 g/mol.

Molecular Properties

Compound NameCID 174122820
PubChem CID174122820
Molecular FormulaC67H54BN2OS
Molecular Weight946.06 g/mol
Exact Mass945.40
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4oc(-c7ccccc7)c(-c7ccccc7)c4cc2-5)sc2ccccc26)-c2ccc(C(C)(C)C)cc2C3(C)C)cc1
InChIInChI=1S/C67H54BN2OS/c1-65(2,3)40-23-26-42(27-24-40)69-55-35-53-47(43-28-25-41(66(4,5)6)31-52(43)67(53,7)8)32-48(55)45-29-30-46-49-33-50-44-21-15-16-22-59(44)72-60(50)37-56(49)70-57-34-51-58(36-54(57)68-62(45)63(46)70)71-64(39-19-13-10-14-20-39)61(51)38-17-11-9-12-18-38/h9-37,69H,1-8H3
InChIKeyFQGJDPMQJUHQBI-UHFFFAOYSA-N
XLogP17.51
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.06
LogP ≤ 517.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174122322
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CID 174121923
CID 174123052
CID 174123052
CID 174122733
CID 174122733
CID 174122063
CID 174122063
CID 174124953
CID 174124953
CID 174122955
CID 174122955
CID 174122468
CID 174122468
CID 174127828
CID 174127828
CID 174121676
CID 174121676

Frequently Asked Questions

What is the IUPAC name of CID 174122820?
The IUPAC name of CID 174122820 (CID 174122820) is not available.
What is the SMILES notation for CID 174122820?
The canonical SMILES for CID 174122820 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4oc(-c7ccccc7)c(-c7ccccc7)c4cc2-5)sc2ccccc26)-c2ccc(C(C)(C)C)cc2C3(C)C)cc1.
What is the InChIKey of CID 174122820?
The InChIKey is FQGJDPMQJUHQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H54BN2OS/c1-65(2,3)40-23-26-42(27-24-40)69-55-35-53-47(43-28-25-41(66(4,5)6)31-52(43)67(53,7)8)32-48(55)45-29-30-46-49-33-50-44-21-15-16-22-59(44)72-60(50)37-56(49)70-57-34-51-58(36-54(57)68-62(45)63(46)70)71-64(39-19-13-10-14-20-39)61(51)38-17-11-9-12-18-38/h9-37,69H,1-8H3.
What are the key properties of CID 174122820?
CID 174122820 has a molecular weight of 946.06 g/mol, XLogP of 17.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122820 is sourced from PubChem (CID 174122820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).