8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C56H36BN5 — CID 153293400

IUPAC8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4cccc7c4B6c4c(cccc4N5c4ccccc4)N7c4ccccc4)cc3)nc3ccccc23)cc1
InChIInChI=1S/C56H36BN5/c1-5-17-38(18-6-1)55-44-25-13-14-26-45(44)58-56(59-55)39-33-31-37(32-34-39)40-35-50-54-51(36-40)62(43-23-11-4-12-24-43)49-30-16-28-47-53(49)57(54)52-46(60(47)41-19-7-2-8-20-41)27-15-29-48(52)61(50)42-21-9-3-10-22-42/h1-36H
InChIKeyVRNUOMAZROLGCW-UHFFFAOYSA-N
MW789.75 g/mol
LogP12.50
Rot. Bonds6

About 8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 153293400) has the molecular formula C56H36BN5 and a molecular weight of 789.75 g/mol. Its IUPAC name is 8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
PubChem CID153293400
Molecular FormulaC56H36BN5
Molecular Weight789.75 g/mol
Exact Mass789.31
IUPAC Name8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
SMILESc1ccc(-c2nc(-c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4cccc7c4B6c4c(cccc4N5c4ccccc4)N7c4ccccc4)cc3)nc3ccccc23)cc1
InChIInChI=1S/C56H36BN5/c1-5-17-38(18-6-1)55-44-25-13-14-26-45(44)58-56(59-55)39-33-31-37(32-34-39)40-35-50-54-51(36-40)62(43-23-11-4-12-24-43)49-30-16-28-47-53(49)57(54)52-46(60(47)41-19-7-2-8-20-41)27-15-29-48(52)61(50)42-21-9-3-10-22-42/h1-36H
InChIKeyVRNUOMAZROLGCW-UHFFFAOYSA-N
XLogP12.50
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.75
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849110
14-phenyl-11-[4-(4-phenylphenyl)quinazolin-2-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216060
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
16,22-diphenyl-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 169072776
14-phenyl-11-(4-phenylquinazolin-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216067
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
16,22-diphenyl-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.06,11.017,37.023,36.024,33.027,32]heptatriaconta-2(15),3,5(14),6,8,10,12,17,19,21(37),23(36),24(33),25,27,29,31,34-heptadecaene
CID 169073146
12,18-diphenyl-15-(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670094
14-phenyl-10-(4-phenylquinazolin-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 118216167
15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 174118399
10-[4-(4-phenylquinazolin-2-yl)phenyl]phenothiazine
CID 130396249

Frequently Asked Questions

What is the IUPAC name of 8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 153293400) is 8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is c1ccc(-c2nc(-c3ccc(-c4cc5c6c(c4)N(c4ccccc4)c4cccc7c4B6c4c(cccc4N5c4ccccc4)N7c4ccccc4)cc3)nc3ccccc23)cc1.
What is the InChIKey of 8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is VRNUOMAZROLGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36BN5/c1-5-17-38(18-6-1)55-44-25-13-14-26-45(44)58-56(59-55)39-33-31-37(32-34-39)40-35-50-54-51(36-40)62(43-23-11-4-12-24-43)49-30-16-28-47-53(49)57(54)52-46(60(47)41-19-7-2-8-20-41)27-15-29-48(52)61(50)42-21-9-3-10-22-42/h1-36H.
What are the key properties of 8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?
8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 789.75 g/mol, XLogP of 12.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 153293400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).