CID 174120360

C60H50BN2O2S — CID 174120360

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccc(C(C)(C)C)cc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5oc6ccccc6c5cc4[B]3)c3sc4ccccc4c23)cc1
InChIInChI=1S/C60H50BN2O2S/c1-58(2,3)32-18-22-35(23-19-32)62-44-30-49-39(38-26-34(60(7,8)9)21-25-48(38)65-49)28-41(44)52-53-37-15-11-13-17-51(37)66-57(53)54-42-27-33(59(4,5)6)20-24-45(42)63-46-31-50-40(29-43(46)61-55(52)56(54)63)36-14-10-12-16-47(36)64-50/h10-31,62H,1-9H3
InChIKeyPMHJCYAZFXQTTO-UHFFFAOYSA-N
MW873.95 g/mol
LogP16.22
Rot. Bonds3

About CID 174120360

CID 174120360 (PubChem CID 174120360) has the molecular formula C60H50BN2O2S and a molecular weight of 873.95 g/mol.

Molecular Properties

Compound NameCID 174120360
PubChem CID174120360
Molecular FormulaC60H50BN2O2S
Molecular Weight873.95 g/mol
Exact Mass873.37
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccc(C(C)(C)C)cc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5oc6ccccc6c5cc4[B]3)c3sc4ccccc4c23)cc1
InChIInChI=1S/C60H50BN2O2S/c1-58(2,3)32-18-22-35(23-19-32)62-44-30-49-39(38-26-34(60(7,8)9)21-25-48(38)65-49)28-41(44)52-53-37-15-11-13-17-51(37)66-57(53)54-42-27-33(59(4,5)6)20-24-45(42)63-46-31-50-40(29-43(46)61-55(52)56(54)63)36-14-10-12-16-47(36)64-50/h10-31,62H,1-9H3
InChIKeyPMHJCYAZFXQTTO-UHFFFAOYSA-N
XLogP16.22
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.95
LogP ≤ 516.22
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

CID 174120481
CID 174120481
CID 174120744
CID 174120744
CID 174120671
CID 174120671
CID 174126933
CID 174126933
CID 174118929
CID 174118929
CID 174119493
CID 174119493
CID 174119886
CID 174119886
CID 174120884
CID 174120884
CID 174127822
CID 174127822
CID 174123026
CID 174123026
CID 174120383
CID 174120383
CID 174122499
CID 174122499

Frequently Asked Questions

What is the IUPAC name of CID 174120360?
The IUPAC name of CID 174120360 (CID 174120360) is not available.
What is the SMILES notation for CID 174120360?
The canonical SMILES for CID 174120360 is CC(C)(C)c1ccc(Nc2cc3oc4ccc(C(C)(C)C)cc4c3cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5oc6ccccc6c5cc4[B]3)c3sc4ccccc4c23)cc1.
What is the InChIKey of CID 174120360?
The InChIKey is PMHJCYAZFXQTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50BN2O2S/c1-58(2,3)32-18-22-35(23-19-32)62-44-30-49-39(38-26-34(60(7,8)9)21-25-48(38)65-49)28-41(44)52-53-37-15-11-13-17-51(37)66-57(53)54-42-27-33(59(4,5)6)20-24-45(42)63-46-31-50-40(29-43(46)61-55(52)56(54)63)36-14-10-12-16-47(36)64-50/h10-31,62H,1-9H3.
What are the key properties of CID 174120360?
CID 174120360 has a molecular weight of 873.95 g/mol, XLogP of 16.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120360 is sourced from PubChem (CID 174120360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).