CID 174131617

C51H42BN2O2 — CID 174131617

IUPAC—
SMILESCc1cc(-c2cc(C(C)(C)C)ccc2Nc2ccc(C(C)(C)C)cc2)c2c3c1c1cc4c(cc1n3-c1cc3c(cc1[B]2)oc1ccccc13)oc1ccccc14
InChIInChI=1S/C51H42BN2O2/c1-28-22-37(34-23-30(51(5,6)7)18-21-40(34)53-31-19-16-29(17-20-31)50(2,3)4)48-49-47(28)38-24-35-32-12-8-10-14-43(32)56-46(35)27-41(38)54(49)42-25-36-33-13-9-11-15-44(33)55-45(36)26-39(42)52-48/h8-27,53H,1-7H3
InChIKeyOZQBUKSUSRRNPM-UHFFFAOYSA-N
MW725.72 g/mol
LogP12.86
Rot. Bonds3

About CID 174131617

CID 174131617 (PubChem CID 174131617) has the molecular formula C51H42BN2O2 and a molecular weight of 725.72 g/mol.

Molecular Properties

Compound NameCID 174131617
PubChem CID174131617
Molecular FormulaC51H42BN2O2
Molecular Weight725.72 g/mol
Exact Mass725.33
IUPAC Name—
SMILESCc1cc(-c2cc(C(C)(C)C)ccc2Nc2ccc(C(C)(C)C)cc2)c2c3c1c1cc4c(cc1n3-c1cc3c(cc1[B]2)oc1ccccc13)oc1ccccc14
InChIInChI=1S/C51H42BN2O2/c1-28-22-37(34-23-30(51(5,6)7)18-21-40(34)53-31-19-16-29(17-20-31)50(2,3)4)48-49-47(28)38-24-35-32-12-8-10-14-43(32)56-46(35)27-41(38)54(49)42-25-36-33-13-9-11-15-44(33)55-45(36)26-39(42)52-48/h8-27,53H,1-7H3
InChIKeyOZQBUKSUSRRNPM-UHFFFAOYSA-N
XLogP12.86
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.72
LogP ≤ 512.86
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 174120884
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CID 174118929
CID 174113746
CID 174113746
CID 174122955
CID 174122955
CID 174122468
CID 174122468
CID 174120481
CID 174120481
CID 174120744
CID 174120744
CID 174119493
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CID 174122499
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CID 174120360
CID 174120360

Frequently Asked Questions

What is the IUPAC name of CID 174131617?
The IUPAC name of CID 174131617 (CID 174131617) is not available.
What is the SMILES notation for CID 174131617?
The canonical SMILES for CID 174131617 is Cc1cc(-c2cc(C(C)(C)C)ccc2Nc2ccc(C(C)(C)C)cc2)c2c3c1c1cc4c(cc1n3-c1cc3c(cc1[B]2)oc1ccccc13)oc1ccccc14.
What is the InChIKey of CID 174131617?
The InChIKey is OZQBUKSUSRRNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42BN2O2/c1-28-22-37(34-23-30(51(5,6)7)18-21-40(34)53-31-19-16-29(17-20-31)50(2,3)4)48-49-47(28)38-24-35-32-12-8-10-14-43(32)56-46(35)27-41(38)54(49)42-25-36-33-13-9-11-15-44(33)55-45(36)26-39(42)52-48/h8-27,53H,1-7H3.
What are the key properties of CID 174131617?
CID 174131617 has a molecular weight of 725.72 g/mol, XLogP of 12.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174131617 is sourced from PubChem (CID 174131617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).