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

C52H33BN4 — CID 169073121

IUPAC12,18-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
SMILESc1ccc(-c2nc(-c3cc4c5c(c3)N(c3ccccc3)c3cc6ccccc6cc3B5c3cc5ccccc5cc3N4c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C52H33BN4/c1-4-16-34(17-5-1)51-42-26-14-15-27-45(42)54-52(55-51)39-32-48-50-49(33-39)57(41-24-8-3-9-25-41)47-31-38-21-13-11-19-36(38)29-44(47)53(50)43-28-35-18-10-12-20-37(35)30-46(43)56(48)40-22-6-2-7-23-40/h1-33H
InChIKeyNWYQQGPRKKSLFF-UHFFFAOYSA-N
MW724.68 g/mol
LogP11.35
Rot. Bonds4

About 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

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 (PubChem CID 169073121) has the molecular formula C52H33BN4 and a molecular weight of 724.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,18-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
PubChem CID169073121
Molecular FormulaC52H33BN4
Molecular Weight724.68 g/mol
Exact Mass724.28
IUPAC Name12,18-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
SMILESc1ccc(-c2nc(-c3cc4c5c(c3)N(c3ccccc3)c3cc6ccccc6cc3B5c3cc5ccccc5cc3N4c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C52H33BN4/c1-4-16-34(17-5-1)51-42-26-14-15-27-45(42)54-52(55-51)39-32-48-50-49(33-39)57(41-24-8-3-9-25-41)47-31-38-21-13-11-19-36(38)29-44(47)53(50)43-28-35-18-10-12-20-37(35)30-46(43)56(48)40-22-6-2-7-23-40/h1-33H
InChIKeyNWYQQGPRKKSLFF-UHFFFAOYSA-N
XLogP11.35
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.68
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 169072776
16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-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 169073065
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-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
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
16,22-diphenyl-19-quinazolin-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 169072942
16,22-bis(4-tert-butylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 169073163
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-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
19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene
CID 169072669
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3cc4c5c(c3)N(c3ccccc3)c3cc6ccccc6cc3B5c3cc5ccccc5cc3N4c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is NWYQQGPRKKSLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33BN4/c1-4-16-34(17-5-1)51-42-26-14-15-27-45(42)54-52(55-51)39-32-48-50-49(33-39)57(41-24-8-3-9-25-41)47-31-38-21-13-11-19-36(38)29-44(47)53(50)43-28-35-18-10-12-20-37(35)30-46(43)56(48)40-22-6-2-7-23-40/h1-33H.
What are the key properties of 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?
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 has a molecular weight of 724.68 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169073121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).