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

C54H35BN4 — CID 169072479

IUPAC12,18-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
SMILESc1ccc(-c2ccc(N3c4cc5ccccc5cc4B4c5cc6ccccc6cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ncccn6)cc3c54)cc2)cc1
InChIInChI=1S/C54H35BN4/c1-3-12-36(13-4-1)38-20-24-45(25-21-38)58-49-32-42-18-9-7-16-40(42)30-47(49)55-48-31-41-17-8-10-19-43(41)33-50(48)59(46-26-22-39(23-27-46)37-14-5-2-6-15-37)52-35-44(34-51(58)53(52)55)54-56-28-11-29-57-54/h1-35H
InChIKeyUIIXGYSEPJUBRF-UHFFFAOYSA-N
MW750.71 g/mol
LogP11.87
Rot. Bonds5

About 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

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 (PubChem CID 169072479) has the molecular formula C54H35BN4 and a molecular weight of 750.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,18-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
PubChem CID169072479
Molecular FormulaC54H35BN4
Molecular Weight750.71 g/mol
Exact Mass750.30
IUPAC Name12,18-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
SMILESc1ccc(-c2ccc(N3c4cc5ccccc5cc4B4c5cc6ccccc6cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ncccn6)cc3c54)cc2)cc1
InChIInChI=1S/C54H35BN4/c1-3-12-36(13-4-1)38-20-24-45(25-21-38)58-49-32-42-18-9-7-16-40(42)30-47(49)55-48-31-41-17-8-10-19-43(41)33-50(48)59(46-26-22-39(23-27-46)37-14-5-2-6-15-37)52-35-44(34-51(58)53(52)55)54-56-28-11-29-57-54/h1-35H
InChIKeyUIIXGYSEPJUBRF-UHFFFAOYSA-N
XLogP11.87
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.71
LogP ≤ 511.87
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-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 with MolForge

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Related Compounds

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
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-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
12,18-bis(3,5-ditert-butylphenyl)-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 169072522
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
8,14-bis(3,5-diphenylphenyl)-5,17-diphenyl-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 164941552
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
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
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-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
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N3c4cc5ccccc5cc4B4c5cc6ccccc6cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ncccn6)cc3c54)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is UIIXGYSEPJUBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BN4/c1-3-12-36(13-4-1)38-20-24-45(25-21-38)58-49-32-42-18-9-7-16-40(42)30-47(49)55-48-31-41-17-8-10-19-43(41)33-50(48)59(46-26-22-39(23-27-46)37-14-5-2-6-15-37)52-35-44(34-51(58)53(52)55)54-56-28-11-29-57-54/h1-35H.
What are the key properties of 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?
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 has a molecular weight of 750.71 g/mol, XLogP of 11.87, 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-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 is sourced from PubChem (CID 169072479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).