2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol

C52H51BN4O — CID 166581877

IUPAC2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5ncnc6c(C)cccc56)cc(C(C)(C)C)c4)ccc4c3n2-c2ccccc2B4c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C52H51BN4O/c1-29(2)37-16-14-17-38(30(3)4)45(37)53-42-19-11-12-20-44(42)57-49-43(53)22-21-39(48(49)56-51(57)41-24-31(5)23-33(7)50(41)58)34-25-35(27-36(26-34)52(8,9)10)47-40-18-13-15-32(6)46(40)54-28-55-47/h11-30,58H,1-10H3
InChIKeyRRVSAAMYFAZUHA-UHFFFAOYSA-N
MW758.82 g/mol
LogP10.97
Rot. Bonds6

About 2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol

2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol (PubChem CID 166581877) has the molecular formula C52H51BN4O and a molecular weight of 758.82 g/mol. Its IUPAC name is 2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol
PubChem CID166581877
Molecular FormulaC52H51BN4O
Molecular Weight758.82 g/mol
Exact Mass758.42
IUPAC Name2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5ncnc6c(C)cccc56)cc(C(C)(C)C)c4)ccc4c3n2-c2ccccc2B4c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C52H51BN4O/c1-29(2)37-16-14-17-38(30(3)4)45(37)53-42-19-11-12-20-44(42)57-49-43(53)22-21-39(48(49)56-51(57)41-24-31(5)23-33(7)50(41)58)34-25-35(27-36(26-34)52(8,9)10)47-40-18-13-15-32(6)46(40)54-28-55-47/h11-30,58H,1-10H3
InChIKeyRRVSAAMYFAZUHA-UHFFFAOYSA-N
XLogP10.97
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.82
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol with MolForge

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Related Compounds

2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol
CID 166581875
2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol
CID 166581880
2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol;platinum
CID 166581966
2,4-ditert-butyl-6-[4-(3-tert-butyl-5-isoquinolin-1-ylphenyl)-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]phenol
CID 140831980
2-[1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 163865826
15-(3,5-dimethylphenyl)-8-[2,6-di(propan-2-yl)phenyl]-11-methyl-1,12,14-triaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 166581887
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-phenyl-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153478008
2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 163822428
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 176723010
2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153476664
2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153478886
2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153481254

Frequently Asked Questions

What is the IUPAC name of 2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol?
The IUPAC name of 2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol (CID 166581877) is 2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol?
The canonical SMILES for 2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5ncnc6c(C)cccc56)cc(C(C)(C)C)c4)ccc4c3n2-c2ccccc2B4c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of 2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol?
The InChIKey is RRVSAAMYFAZUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51BN4O/c1-29(2)37-16-14-17-38(30(3)4)45(37)53-42-19-11-12-20-44(42)57-49-43(53)22-21-39(48(49)56-51(57)41-24-31(5)23-33(7)50(41)58)34-25-35(27-36(26-34)52(8,9)10)47-40-18-13-15-32(6)46(40)54-28-55-47/h11-30,58H,1-10H3.
What are the key properties of 2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol?
2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol has a molecular weight of 758.82 g/mol, XLogP of 10.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[3-tert-butyl-5-(8-methylquinazolin-4-yl)phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol is sourced from PubChem (CID 166581877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).