CID 174119926

C62H56BN2OS — CID 174119926

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(cc4[B]3)SC(c3ccccc3)C5c3ccccc3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C62H56BN2OS/c1-60(2,3)38-24-28-41(29-25-38)64-47-30-26-39(61(4,5)6)32-43(47)55-56-57-53(54-42-22-16-17-23-50(42)66-58(54)55)44-33-40(62(7,8)9)27-31-48(44)65(57)49-34-45-51(35-46(49)63-56)67-59(37-20-14-11-15-21-37)52(45)36-18-12-10-13-19-36/h10-35,52,59,64H,1-9H3
InChIKeyJPAQULYQBOFWHX-UHFFFAOYSA-N
MW888.02 g/mol
LogP15.93
Rot. Bonds5

About CID 174119926

CID 174119926 (PubChem CID 174119926) has the molecular formula C62H56BN2OS and a molecular weight of 888.02 g/mol.

Molecular Properties

Compound NameCID 174119926
PubChem CID174119926
Molecular FormulaC62H56BN2OS
Molecular Weight888.02 g/mol
Exact Mass887.42
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(cc4[B]3)SC(c3ccccc3)C5c3ccccc3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C62H56BN2OS/c1-60(2,3)38-24-28-41(29-25-38)64-47-30-26-39(61(4,5)6)32-43(47)55-56-57-53(54-42-22-16-17-23-50(42)66-58(54)55)44-33-40(62(7,8)9)27-31-48(44)65(57)49-34-45-51(35-46(49)63-56)67-59(37-20-14-11-15-21-37)52(45)36-18-12-10-13-19-36/h10-35,52,59,64H,1-9H3
InChIKeyJPAQULYQBOFWHX-UHFFFAOYSA-N
XLogP15.93
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.02
LogP ≤ 515.93
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 174119495
CID 174119886
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CID 174126933
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CID 174127382
CID 174118929
CID 174118929
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CID 174131617
CID 174119493
CID 174119493
CID 174120360
CID 174120360
CID 174120744
CID 174120744
CID 174120481
CID 174120481
CID 174120131
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CID 174119428
CID 174119428

Frequently Asked Questions

What is the IUPAC name of CID 174119926?
The IUPAC name of CID 174119926 (CID 174119926) is not available.
What is the SMILES notation for CID 174119926?
The canonical SMILES for CID 174119926 is CC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(cc4[B]3)SC(c3ccccc3)C5c3ccccc3)c3c2oc2ccccc23)cc1.
What is the InChIKey of CID 174119926?
The InChIKey is JPAQULYQBOFWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56BN2OS/c1-60(2,3)38-24-28-41(29-25-38)64-47-30-26-39(61(4,5)6)32-43(47)55-56-57-53(54-42-22-16-17-23-50(42)66-58(54)55)44-33-40(62(7,8)9)27-31-48(44)65(57)49-34-45-51(35-46(49)63-56)67-59(37-20-14-11-15-21-37)52(45)36-18-12-10-13-19-36/h10-35,52,59,64H,1-9H3.
What are the key properties of CID 174119926?
CID 174119926 has a molecular weight of 888.02 g/mol, XLogP of 15.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119926 is sourced from PubChem (CID 174119926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).