12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene

C58H37BN4 — CID 169072745

IUPAC12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
SMILESc1ccc(-c2ccc(N3c4cc5ccccc5cc4B4c5cc6ccccc6cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ncc7ccccc7n6)cc3c54)cc2)cc1
InChIInChI=1S/C58H37BN4/c1-3-13-38(14-4-1)40-23-27-48(28-24-40)62-53-33-44-19-9-7-17-42(44)31-50(53)59-51-32-43-18-8-10-20-45(43)34-54(51)63(49-29-25-41(26-30-49)39-15-5-2-6-16-39)56-36-47(35-55(62)57(56)59)58-60-37-46-21-11-12-22-52(46)61-58/h1-37H
InChIKeyMGGFJYJJQJMCLL-UHFFFAOYSA-N
MW800.77 g/mol
LogP13.02
Rot. Bonds5

About 12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene

12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene (PubChem CID 169072745) has the molecular formula C58H37BN4 and a molecular weight of 800.77 g/mol. Its IUPAC name is 12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
PubChem CID169072745
Molecular FormulaC58H37BN4
Molecular Weight800.77 g/mol
Exact Mass800.31
IUPAC Name12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
SMILESc1ccc(-c2ccc(N3c4cc5ccccc5cc4B4c5cc6ccccc6cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ncc7ccccc7n6)cc3c54)cc2)cc1
InChIInChI=1S/C58H37BN4/c1-3-13-38(14-4-1)40-23-27-48(28-24-40)62-53-33-44-19-9-7-17-42(44)31-50(53)59-51-32-43-18-8-10-20-45(43)34-54(51)63(49-29-25-41(26-30-49)39-15-5-2-6-16-39)56-36-47(35-55(62)57(56)59)58-60-37-46-21-11-12-22-52(46)61-58/h1-37H
InChIKeyMGGFJYJJQJMCLL-UHFFFAOYSA-N
XLogP13.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.77
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene with MolForge

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Related Compounds

12,18-diphenyl-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169072963
12,18-bis(4-phenylphenyl)-15-pyrimidin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169072479
12,18-diphenyl-15-(4-phenylquinazolin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169073121
19-anthracen-2-yl-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
CID 170670400
15-[2,6-bis(3,5-diphenylphenyl)-4-pyridinyl]-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169073200
16,22-bis(4-phenylphenyl)-19-pyrimidin-4-yl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
CID 169073126
16,22-bis(3,5-diphenylphenyl)-19-(4-phenylquinazolin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
CID 169072660
4,18-diphenyl-8,14-bis(4-phenylphenyl)-11-pyrimidin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941406
16,22-bis(4-phenylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 169072604
12,18-bis(3,5-diphenylphenyl)-15-pyridin-4-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169073093
16,22-bis(4-tert-butylphenyl)-19-(4,6-diphenylpyrimidin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
CID 169072788
12,18-bis(3,5-ditert-butylphenyl)-15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 155588418

Frequently Asked Questions

What is the IUPAC name of 12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?
The IUPAC name of 12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene (CID 169072745) is 12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene.
What is the SMILES notation for 12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?
The canonical SMILES for 12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene is c1ccc(-c2ccc(N3c4cc5ccccc5cc4B4c5cc6ccccc6cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ncc7ccccc7n6)cc3c54)cc2)cc1.
What is the InChIKey of 12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?
The InChIKey is MGGFJYJJQJMCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37BN4/c1-3-13-38(14-4-1)40-23-27-48(28-24-40)62-53-33-44-19-9-7-17-42(44)31-50(53)59-51-32-43-18-8-10-20-45(43)34-54(51)63(49-29-25-41(26-30-49)39-15-5-2-6-16-39)56-36-47(35-55(62)57(56)59)58-60-37-46-21-11-12-22-52(46)61-58/h1-37H.
What are the key properties of 12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene?
12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene has a molecular weight of 800.77 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18-bis(4-phenylphenyl)-15-quinazolin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene is sourced from PubChem (CID 169072745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).