CID 174122238

C58H46BN2O2 — CID 174122238

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2cc3c(-c6ccccc6)oc(-c6ccccc6)c3cc2-4)oc2ccccc25)cc1
InChIInChI=1S/C58H46BN2O2/c1-57(2,3)36-21-24-38(25-22-36)60-48-28-23-37(58(4,5)6)29-42(48)40-26-27-41-43-30-44-39-19-13-14-20-51(39)62-52(44)33-49(43)61-50-32-46-45(31-47(50)59-53(40)54(41)61)55(34-15-9-7-10-16-34)63-56(46)35-17-11-8-12-18-35/h7-33,60H,1-6H3
InChIKeyVYYKLWGZJNGJOD-UHFFFAOYSA-N
MW813.83 g/mol
LogP14.74
Rot. Bonds5

About CID 174122238

CID 174122238 (PubChem CID 174122238) has the molecular formula C58H46BN2O2 and a molecular weight of 813.83 g/mol.

Molecular Properties

Compound NameCID 174122238
PubChem CID174122238
Molecular FormulaC58H46BN2O2
Molecular Weight813.83 g/mol
Exact Mass813.37
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2cc3c(-c6ccccc6)oc(-c6ccccc6)c3cc2-4)oc2ccccc25)cc1
InChIInChI=1S/C58H46BN2O2/c1-57(2,3)36-21-24-38(25-22-36)60-48-28-23-37(58(4,5)6)29-42(48)40-26-27-41-43-30-44-39-19-13-14-20-51(39)62-52(44)33-49(43)61-50-32-46-45(31-47(50)59-53(40)54(41)61)55(34-15-9-7-10-16-34)63-56(46)35-17-11-8-12-18-35/h7-33,60H,1-6H3
InChIKeyVYYKLWGZJNGJOD-UHFFFAOYSA-N
XLogP14.74
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.83
LogP ≤ 514.74
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

CID 174122267
CID 174122267
CID 174122534
CID 174122534
CID 174131617
CID 174131617
CID 174122955
CID 174122955
CID 174122499
CID 174122499
CID 174122468
CID 174122468
CID 174123026
CID 174123026
CID 174124422
CID 174124422
CID 174124668
CID 174124668
CID 174122322
CID 174122322
CID 174122455
CID 174122455
CID 174122668
CID 174122668

Frequently Asked Questions

What is the IUPAC name of CID 174122238?
The IUPAC name of CID 174122238 (CID 174122238) is not available.
What is the SMILES notation for CID 174122238?
The canonical SMILES for CID 174122238 is CC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2cc3c(-c6ccccc6)oc(-c6ccccc6)c3cc2-4)oc2ccccc25)cc1.
What is the InChIKey of CID 174122238?
The InChIKey is VYYKLWGZJNGJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46BN2O2/c1-57(2,3)36-21-24-38(25-22-36)60-48-28-23-37(58(4,5)6)29-42(48)40-26-27-41-43-30-44-39-19-13-14-20-51(39)62-52(44)33-49(43)61-50-32-46-45(31-47(50)59-53(40)54(41)61)55(34-15-9-7-10-16-34)63-56(46)35-17-11-8-12-18-35/h7-33,60H,1-6H3.
What are the key properties of CID 174122238?
CID 174122238 has a molecular weight of 813.83 g/mol, XLogP of 14.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122238 is sourced from PubChem (CID 174122238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).