CID 174124668

C58H47BN3O2 — CID 174124668

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2ccc(N(c3ccccc3)c3ccccc3)cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1
InChIInChI=1S/C58H47BN3O2/c1-57(2,3)35-21-24-37(25-22-35)60-48-29-26-40(61(38-15-9-7-10-16-38)39-17-11-8-12-18-39)32-44(48)42-27-28-43-45-33-46-41-19-13-14-20-50(41)63-52(46)34-49(45)62-54(43)53(42)59-56-55(62)47-31-36(58(4,5)6)23-30-51(47)64-56/h7-34,60H,1-6H3
InChIKeyQKMMASSRDHIZIF-UHFFFAOYSA-N
MW828.85 g/mol
LogP14.87
Rot. Bonds6

About CID 174124668

CID 174124668 (PubChem CID 174124668) has the molecular formula C58H47BN3O2 and a molecular weight of 828.85 g/mol.

Molecular Properties

Compound NameCID 174124668
PubChem CID174124668
Molecular FormulaC58H47BN3O2
Molecular Weight828.85 g/mol
Exact Mass828.38
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2ccc(N(c3ccccc3)c3ccccc3)cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1
InChIInChI=1S/C58H47BN3O2/c1-57(2,3)35-21-24-37(25-22-35)60-48-29-26-40(61(38-15-9-7-10-16-38)39-17-11-8-12-18-39)32-44(48)42-27-28-43-45-33-46-41-19-13-14-20-50(41)63-52(46)34-49(45)62-54(43)53(42)59-56-55(62)47-31-36(58(4,5)6)23-30-51(47)64-56/h7-34,60H,1-6H3
InChIKeyQKMMASSRDHIZIF-UHFFFAOYSA-N
XLogP14.87
TPSA46.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.85
LogP ≤ 514.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174125457
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CID 174122238
CID 174122534
CID 174122534
CID 174131617
CID 174131617
CID 174124117
CID 174124117
CID 174124234
CID 174124234
CID 174122499
CID 174122499
CID 174122955
CID 174122955
CID 174122468
CID 174122468
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CID 174123026

Frequently Asked Questions

What is the IUPAC name of CID 174124668?
The IUPAC name of CID 174124668 (CID 174124668) is not available.
What is the SMILES notation for CID 174124668?
The canonical SMILES for CID 174124668 is CC(C)(C)c1ccc(Nc2ccc(N(c3ccccc3)c3ccccc3)cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2oc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1.
What is the InChIKey of CID 174124668?
The InChIKey is QKMMASSRDHIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47BN3O2/c1-57(2,3)35-21-24-37(25-22-35)60-48-29-26-40(61(38-15-9-7-10-16-38)39-17-11-8-12-18-39)32-44(48)42-27-28-43-45-33-46-41-19-13-14-20-50(41)63-52(46)34-49(45)62-54(43)53(42)59-56-55(62)47-31-36(58(4,5)6)23-30-51(47)64-56/h7-34,60H,1-6H3.
What are the key properties of CID 174124668?
CID 174124668 has a molecular weight of 828.85 g/mol, XLogP of 14.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174124668 is sourced from PubChem (CID 174124668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).