CID 174122455

C57H54BN2O — CID 174122455

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6oc7ccccc7c6cc5n5c4c2[B]c2cc(C(C)(C)C)ccc2-5)C(C)(C)c2cc(C(C)(C)C)ccc2-3)cc1
InChIInChI=1S/C57H54BN2O/c1-54(2,3)32-16-20-35(21-17-32)59-47-29-40-36-22-18-33(55(4,5)6)26-44(36)57(10,11)45(40)28-41(47)38-23-24-39-42-31-51-43(37-14-12-13-15-50(37)61-51)30-49(42)60-48-25-19-34(56(7,8)9)27-46(48)58-52(38)53(39)60/h12-31,59H,1-11H3
InChIKeyWDALJJLUMJNAJJ-UHFFFAOYSA-N
MW793.88 g/mol
LogP14.26
Rot. Bonds3

About CID 174122455

CID 174122455 (PubChem CID 174122455) has the molecular formula C57H54BN2O and a molecular weight of 793.88 g/mol.

Molecular Properties

Compound NameCID 174122455
PubChem CID174122455
Molecular FormulaC57H54BN2O
Molecular Weight793.88 g/mol
Exact Mass793.43
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6oc7ccccc7c6cc5n5c4c2[B]c2cc(C(C)(C)C)ccc2-5)C(C)(C)c2cc(C(C)(C)C)ccc2-3)cc1
InChIInChI=1S/C57H54BN2O/c1-54(2,3)32-16-20-35(21-17-32)59-47-29-40-36-22-18-33(55(4,5)6)26-44(36)57(10,11)45(40)28-41(47)38-23-24-39-42-31-51-43(37-14-12-13-15-50(37)61-51)30-49(42)60-48-25-19-34(56(7,8)9)27-46(48)58-52(38)53(39)60/h12-31,59H,1-11H3
InChIKeyWDALJJLUMJNAJJ-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 174122468
CID 174122468
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CID 174122955
CID 174123026
CID 174123026
CID 174122534
CID 174122534
CID 174122063
CID 174122063
CID 174122238
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CID 174123052
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Frequently Asked Questions

What is the IUPAC name of CID 174122455?
The IUPAC name of CID 174122455 (CID 174122455) is not available.
What is the SMILES notation for CID 174122455?
The canonical SMILES for CID 174122455 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6oc7ccccc7c6cc5n5c4c2[B]c2cc(C(C)(C)C)ccc2-5)C(C)(C)c2cc(C(C)(C)C)ccc2-3)cc1.
What is the InChIKey of CID 174122455?
The InChIKey is WDALJJLUMJNAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54BN2O/c1-54(2,3)32-16-20-35(21-17-32)59-47-29-40-36-22-18-33(55(4,5)6)26-44(36)57(10,11)45(40)28-41(47)38-23-24-39-42-31-51-43(37-14-12-13-15-50(37)61-51)30-49(42)60-48-25-19-34(56(7,8)9)27-46(48)58-52(38)53(39)60/h12-31,59H,1-11H3.
What are the key properties of CID 174122455?
CID 174122455 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 174122455 is sourced from PubChem (CID 174122455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).