CID 174017130

C60H52BN2O — CID 174017130

IUPAC—
SMILESCC(C)(C)c1ccc(-c2ccc(N3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4[B]c4c(-c5cc(O)ccc5Nc5ccc(-c6ccccc6)cc5)cc5ccccc5c43)cc2)cc1
InChIInChI=1S/C60H52BN2O/c1-59(2,3)46-25-16-40(17-26-46)42-22-31-49(32-23-42)63-56-35-24-44(43-18-27-47(28-19-43)60(4,5)6)37-54(56)61-57-53(36-45-14-10-11-15-51(45)58(57)63)52-38-50(64)33-34-55(52)62-48-29-20-41(21-30-48)39-12-8-7-9-13-39/h7-38,62,64H,1-6H3
InChIKeyYWSQKUFMBJGBDR-UHFFFAOYSA-N
MW827.90 g/mol
LogP14.99
Rot. Bonds7

About CID 174017130

CID 174017130 (PubChem CID 174017130) has the molecular formula C60H52BN2O and a molecular weight of 827.90 g/mol.

Molecular Properties

Compound NameCID 174017130
PubChem CID174017130
Molecular FormulaC60H52BN2O
Molecular Weight827.90 g/mol
Exact Mass827.42
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2ccc(N3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4[B]c4c(-c5cc(O)ccc5Nc5ccc(-c6ccccc6)cc5)cc5ccccc5c43)cc2)cc1
InChIInChI=1S/C60H52BN2O/c1-59(2,3)46-25-16-40(17-26-46)42-22-31-49(32-23-42)63-56-35-24-44(43-18-27-47(28-19-43)60(4,5)6)37-54(56)61-57-53(36-45-14-10-11-15-51(45)58(57)63)52-38-50(64)33-34-55(52)62-48-29-20-41(21-30-48)39-12-8-7-9-13-39/h7-38,62,64H,1-6H3
InChIKeyYWSQKUFMBJGBDR-UHFFFAOYSA-N
XLogP14.99
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.90
LogP ≤ 514.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174133062
CID 174133062
CID 174017872
CID 174017872
CID 174133031
CID 174133031
CID 174127386
CID 174127386
CID 174126446
CID 174126446
CID 174127377
CID 174127377
CID 174133024
CID 174133024
CID 174018606
CID 174018606
CID 174127363
CID 174127363
CID 174018290
CID 174018290
CID 174017886
CID 174017886
3-[3-(3,6-ditert-butylcarbazol-9-yl)-5-phenylphenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 167133373

Frequently Asked Questions

What is the IUPAC name of CID 174017130?
The IUPAC name of CID 174017130 (CID 174017130) is not available.
What is the SMILES notation for CID 174017130?
The canonical SMILES for CID 174017130 is CC(C)(C)c1ccc(-c2ccc(N3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4[B]c4c(-c5cc(O)ccc5Nc5ccc(-c6ccccc6)cc5)cc5ccccc5c43)cc2)cc1.
What is the InChIKey of CID 174017130?
The InChIKey is YWSQKUFMBJGBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52BN2O/c1-59(2,3)46-25-16-40(17-26-46)42-22-31-49(32-23-42)63-56-35-24-44(43-18-27-47(28-19-43)60(4,5)6)37-54(56)61-57-53(36-45-14-10-11-15-51(45)58(57)63)52-38-50(64)33-34-55(52)62-48-29-20-41(21-30-48)39-12-8-7-9-13-39/h7-38,62,64H,1-6H3.
What are the key properties of CID 174017130?
CID 174017130 has a molecular weight of 827.90 g/mol, XLogP of 14.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017130 is sourced from PubChem (CID 174017130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).