CID 174120383

C66H60BN2S2 — CID 174120383

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc6c(-c7ccccc7)c(-c7ccccc7)sc6cc5[B]4)c4sc5ccccc5c24)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C66H60BN2S2/c1-63(2,3)40-25-28-42(29-26-40)68-50-36-48-47(65(7,8)31-32-66(48,9)10)34-44(50)56-57-43-23-17-18-24-53(43)70-62(57)58-45-33-41(64(4,5)6)27-30-51(45)69-52-35-46-54(37-49(52)67-59(56)60(58)69)71-61(39-21-15-12-16-22-39)55(46)38-19-13-11-14-20-38/h11-30,33-37,68H,31-32H2,1-10H3
InChIKeyJMBIYNQQTHCWTF-UHFFFAOYSA-N
MW956.17 g/mol
LogP18.02
Rot. Bonds5

About CID 174120383

CID 174120383 (PubChem CID 174120383) has the molecular formula C66H60BN2S2 and a molecular weight of 956.17 g/mol.

Molecular Properties

Compound NameCID 174120383
PubChem CID174120383
Molecular FormulaC66H60BN2S2
Molecular Weight956.17 g/mol
Exact Mass955.43
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc6c(-c7ccccc7)c(-c7ccccc7)sc6cc5[B]4)c4sc5ccccc5c24)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C66H60BN2S2/c1-63(2,3)40-25-28-42(29-26-40)68-50-36-48-47(65(7,8)31-32-66(48,9)10)34-44(50)56-57-43-23-17-18-24-53(43)70-62(57)58-45-33-41(64(4,5)6)27-30-51(45)69-52-35-46-54(37-49(52)67-59(56)60(58)69)71-61(39-21-15-12-16-22-39)55(46)38-19-13-11-14-20-38/h11-30,33-37,68H,31-32H2,1-10H3
InChIKeyJMBIYNQQTHCWTF-UHFFFAOYSA-N
XLogP18.02
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.17
LogP ≤ 518.02
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

CID 174121676
CID 174121676
CID 174119495
CID 174119495
CID 174120893
CID 174120893
CID 174120481
CID 174120481
CID 174120360
CID 174120360
CID 174120884
CID 174120884
CID 174120744
CID 174120744
CID 174119428
CID 174119428
CID 174120671
CID 174120671
CID 174130753
CID 174130753
CID 174122733
CID 174122733
CID 174123049
CID 174123049

Frequently Asked Questions

What is the IUPAC name of CID 174120383?
The IUPAC name of CID 174120383 (CID 174120383) is not available.
What is the SMILES notation for CID 174120383?
The canonical SMILES for CID 174120383 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc6c(-c7ccccc7)c(-c7ccccc7)sc6cc5[B]4)c4sc5ccccc5c24)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of CID 174120383?
The InChIKey is JMBIYNQQTHCWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60BN2S2/c1-63(2,3)40-25-28-42(29-26-40)68-50-36-48-47(65(7,8)31-32-66(48,9)10)34-44(50)56-57-43-23-17-18-24-53(43)70-62(57)58-45-33-41(64(4,5)6)27-30-51(45)69-52-35-46-54(37-49(52)67-59(56)60(58)69)71-61(39-21-15-12-16-22-39)55(46)38-19-13-11-14-20-38/h11-30,33-37,68H,31-32H2,1-10H3.
What are the key properties of CID 174120383?
CID 174120383 has a molecular weight of 956.17 g/mol, XLogP of 18.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120383 is sourced from PubChem (CID 174120383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).