CID 174113746

C59H50BN2O — CID 174113746

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2ccccc2-c2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c4cc(C(C)(C)C)ccc4n4c3c2[B]c2cc3oc5ccccc5c3cc2-4)cc1
InChIInChI=1S/C59H50BN2O/c1-57(2,3)35-22-25-37(26-23-35)61-49-19-13-10-16-40(49)44-31-42(34-21-27-39-38-15-9-12-18-46(38)59(7,8)47(39)29-34)54-45-30-36(58(4,5)6)24-28-50(45)62-51-32-43-41-17-11-14-20-52(41)63-53(43)33-48(51)60-55(44)56(54)62/h9-33,61H,1-8H3
InChIKeyVHLYPXOUEOEGDL-UHFFFAOYSA-N
MW813.87 g/mol
LogP14.63
Rot. Bonds4

About CID 174113746

CID 174113746 (PubChem CID 174113746) has the molecular formula C59H50BN2O and a molecular weight of 813.87 g/mol.

Molecular Properties

Compound NameCID 174113746
PubChem CID174113746
Molecular FormulaC59H50BN2O
Molecular Weight813.87 g/mol
Exact Mass813.40
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2ccccc2-c2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c4cc(C(C)(C)C)ccc4n4c3c2[B]c2cc3oc5ccccc5c3cc2-4)cc1
InChIInChI=1S/C59H50BN2O/c1-57(2,3)35-22-25-37(26-23-35)61-49-19-13-10-16-40(49)44-31-42(34-21-27-39-38-15-9-12-18-46(38)59(7,8)47(39)29-34)54-45-30-36(58(4,5)6)24-28-50(45)62-51-32-43-41-17-11-14-20-52(41)63-53(43)33-48(51)60-55(44)56(54)62/h9-33,61H,1-8H3
InChIKeyVHLYPXOUEOEGDL-UHFFFAOYSA-N
XLogP14.63
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.87
LogP ≤ 514.63
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 174118929
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CID 174122322
CID 174122322
CID 174122455
CID 174122455
CID 174128698
CID 174128698
CID 174119428
CID 174119428
CID 174115255
CID 174115255
CID 174113883
CID 174113883
CID 174127828
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CID 174120131

Frequently Asked Questions

What is the IUPAC name of CID 174113746?
The IUPAC name of CID 174113746 (CID 174113746) is not available.
What is the SMILES notation for CID 174113746?
The canonical SMILES for CID 174113746 is CC(C)(C)c1ccc(Nc2ccccc2-c2cc(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3c4cc(C(C)(C)C)ccc4n4c3c2[B]c2cc3oc5ccccc5c3cc2-4)cc1.
What is the InChIKey of CID 174113746?
The InChIKey is VHLYPXOUEOEGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H50BN2O/c1-57(2,3)35-22-25-37(26-23-35)61-49-19-13-10-16-40(49)44-31-42(34-21-27-39-38-15-9-12-18-46(38)59(7,8)47(39)29-34)54-45-30-36(58(4,5)6)24-28-50(45)62-51-32-43-41-17-11-14-20-52(41)63-53(43)33-48(51)60-55(44)56(54)62/h9-33,61H,1-8H3.
What are the key properties of CID 174113746?
CID 174113746 has a molecular weight of 813.87 g/mol, XLogP of 14.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113746 is sourced from PubChem (CID 174113746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).