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

C58H39BN4 — CID 164941406

IUPAC4,18-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
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ncccn6)cc3c54)cc2)cc1
InChIInChI=1S/C58H39BN4/c1-5-14-40(15-6-1)44-22-28-49(29-23-44)62-53-32-26-46(42-18-9-3-10-19-42)36-51(53)59-52-37-47(43-20-11-4-12-21-43)27-33-54(52)63(50-30-24-45(25-31-50)41-16-7-2-8-17-41)56-39-48(38-55(62)57(56)59)58-60-34-13-35-61-58/h1-39H
InChIKeyIMCYITAAWZUIKW-UHFFFAOYSA-N
MW802.79 g/mol
LogP12.89
Rot. Bonds7

About 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

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 (PubChem CID 164941406) has the molecular formula C58H39BN4 and a molecular weight of 802.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,18-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
PubChem CID164941406
Molecular FormulaC58H39BN4
Molecular Weight802.79 g/mol
Exact Mass802.33
IUPAC Name4,18-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
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ncccn6)cc3c54)cc2)cc1
InChIInChI=1S/C58H39BN4/c1-5-14-40(15-6-1)44-22-28-49(29-23-44)62-53-32-26-46(42-18-9-3-10-19-42)36-51(53)59-52-37-47(43-20-11-4-12-21-43)27-33-54(52)63(50-30-24-45(25-31-50)41-16-7-2-8-17-41)56-39-48(38-55(62)57(56)59)58-60-34-13-35-61-58/h1-39H
InChIKeyIMCYITAAWZUIKW-UHFFFAOYSA-N
XLogP12.89
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.79
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
2-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-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-nonaen-11-yl]-[1,3]oxazolo[5,4-b]pyridine
CID 155588342
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381304
4,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381179
3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-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-nonaen-11-yl]benzonitrile
CID 170679865
8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-diphenyl-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 164941334
11-phenanthro[9,10-b]pyrazin-3-yl-4,18-diphenyl-8,14-bis(4-phenylphenyl)-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 169287307
8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-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 166005750
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
17-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-4,7,10,24,27,30-hexakis-phenyl-7,14,20,27-tetraza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
CID 169047494
5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
CID 174141070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ncccn6)cc3c54)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is IMCYITAAWZUIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39BN4/c1-5-14-40(15-6-1)44-22-28-49(29-23-44)62-53-32-26-46(42-18-9-3-10-19-42)36-51(53)59-52-37-47(43-20-11-4-12-21-43)27-33-54(52)63(50-30-24-45(25-31-50)41-16-7-2-8-17-41)56-39-48(38-55(62)57(56)59)58-60-34-13-35-61-58/h1-39H.
What are the key properties of 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?
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 has a molecular weight of 802.79 g/mol, XLogP of 12.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164941406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).