CID 174119495

C62H54BN2OS — CID 174119495

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(-c6ccccc6)c(-c6ccccc6)sc5cc4[B]3)c3oc4ccccc4c23)cc1
InChIInChI=1S/C62H54BN2OS/c1-60(2,3)38-24-28-41(29-25-38)64-47-30-26-39(61(4,5)6)32-43(47)53-54-42-22-16-17-23-50(42)66-58(54)55-44-33-40(62(7,8)9)27-31-48(44)65-49-34-45-51(35-46(49)63-56(53)57(55)65)67-59(37-20-14-11-15-21-37)52(45)36-18-12-10-13-19-36/h10-35,64H,1-9H3
InChIKeyWAVBSKPEQJRNGB-UHFFFAOYSA-N
MW886.01 g/mol
LogP16.50
Rot. Bonds5

About CID 174119495

CID 174119495 (PubChem CID 174119495) has the molecular formula C62H54BN2OS and a molecular weight of 886.01 g/mol.

Molecular Properties

Compound NameCID 174119495
PubChem CID174119495
Molecular FormulaC62H54BN2OS
Molecular Weight886.01 g/mol
Exact Mass885.40
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(-c6ccccc6)c(-c6ccccc6)sc5cc4[B]3)c3oc4ccccc4c23)cc1
InChIInChI=1S/C62H54BN2OS/c1-60(2,3)38-24-28-41(29-25-38)64-47-30-26-39(61(4,5)6)32-43(47)53-54-42-22-16-17-23-50(42)66-58(54)55-44-33-40(62(7,8)9)27-31-48(44)65-49-34-45-51(35-46(49)63-56(53)57(55)65)67-59(37-20-14-11-15-21-37)52(45)36-18-12-10-13-19-36/h10-35,64H,1-9H3
InChIKeyWAVBSKPEQJRNGB-UHFFFAOYSA-N
XLogP16.50
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.01
LogP ≤ 516.50
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 174119428
CID 174119428
CID 174120481
CID 174120481
CID 174120360
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CID 174131617
CID 174131617
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CID 174121533
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CID 174119886
CID 174119886

Frequently Asked Questions

What is the IUPAC name of CID 174119495?
The IUPAC name of CID 174119495 (CID 174119495) is not available.
What is the SMILES notation for CID 174119495?
The canonical SMILES for CID 174119495 is CC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c4c(c5cc(C(C)(C)C)ccc5n4-c4cc5c(-c6ccccc6)c(-c6ccccc6)sc5cc4[B]3)c3oc4ccccc4c23)cc1.
What is the InChIKey of CID 174119495?
The InChIKey is WAVBSKPEQJRNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54BN2OS/c1-60(2,3)38-24-28-41(29-25-38)64-47-30-26-39(61(4,5)6)32-43(47)53-54-42-22-16-17-23-50(42)66-58(54)55-44-33-40(62(7,8)9)27-31-48(44)65-49-34-45-51(35-46(49)63-56(53)57(55)65)67-59(37-20-14-11-15-21-37)52(45)36-18-12-10-13-19-36/h10-35,64H,1-9H3.
What are the key properties of CID 174119495?
CID 174119495 has a molecular weight of 886.01 g/mol, XLogP of 16.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119495 is sourced from PubChem (CID 174119495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).