CID 174118929

C57H54BN2O — CID 174118929

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c(c4c5cc(C(C)(C)C)ccc5n5c4c2[B]c2cc4c(cc2-5)oc2ccccc24)-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C57H54BN2O/c1-54(2,3)32-20-24-35(25-21-32)59-43-26-22-33(55(4,5)6)28-39(43)50-51-48(37-17-12-14-18-41(37)57(51,10)11)49-40-29-34(56(7,8)9)23-27-44(40)60-45-31-47-38(30-42(45)58-52(50)53(49)60)36-16-13-15-19-46(36)61-47/h12-31,59H,1-11H3
InChIKeyXLIKPITXWCPYOT-UHFFFAOYSA-N
MW793.88 g/mol
LogP14.26
Rot. Bonds3

About CID 174118929

CID 174118929 (PubChem CID 174118929) has the molecular formula C57H54BN2O and a molecular weight of 793.88 g/mol.

Molecular Properties

Compound NameCID 174118929
PubChem CID174118929
Molecular FormulaC57H54BN2O
Molecular Weight793.88 g/mol
Exact Mass793.43
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c(c4c5cc(C(C)(C)C)ccc5n5c4c2[B]c2cc4c(cc2-5)oc2ccccc24)-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C57H54BN2O/c1-54(2,3)32-20-24-35(25-21-32)59-43-26-22-33(55(4,5)6)28-39(43)50-51-48(37-17-12-14-18-41(37)57(51,10)11)49-40-29-34(56(7,8)9)23-27-44(40)60-45-31-47-38(30-42(45)58-52(50)53(49)60)36-16-13-15-19-46(36)61-47/h12-31,59H,1-11H3
InChIKeyXLIKPITXWCPYOT-UHFFFAOYSA-N
XLogP14.26
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.88
LogP ≤ 514.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174120671
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CID 174120744
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CID 174120481
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CID 174126933

Frequently Asked Questions

What is the IUPAC name of CID 174118929?
The IUPAC name of CID 174118929 (CID 174118929) is not available.
What is the SMILES notation for CID 174118929?
The canonical SMILES for CID 174118929 is CC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2c3c(c4c5cc(C(C)(C)C)ccc5n5c4c2[B]c2cc4c(cc2-5)oc2ccccc24)-c2ccccc2C3(C)C)cc1.
What is the InChIKey of CID 174118929?
The InChIKey is XLIKPITXWCPYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54BN2O/c1-54(2,3)32-20-24-35(25-21-32)59-43-26-22-33(55(4,5)6)28-39(43)50-51-48(37-17-12-14-18-41(37)57(51,10)11)49-40-29-34(56(7,8)9)23-27-44(40)60-45-31-47-38(30-42(45)58-52(50)53(49)60)36-16-13-15-19-46(36)61-47/h12-31,59H,1-11H3.
What are the key properties of CID 174118929?
CID 174118929 has a molecular weight of 793.88 g/mol, XLogP of 14.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118929 is sourced from PubChem (CID 174118929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).