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

C60H41BN2 — CID 167381304

IUPAC4,11,17-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
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5ccc(-c6ccccc6)cc5N(c5ccccc5-c5ccccc5)c5cc(-c6ccccc6)cc3c54)cc2)cc1
InChIInChI=1S/C60H41BN2/c1-6-18-42(19-7-1)46-30-34-51(35-31-46)62-56-37-33-48(43-20-8-2-9-21-43)38-54(56)61-53-36-32-49(44-22-10-3-11-23-44)39-57(53)63(55-29-17-16-28-52(55)47-26-14-5-15-27-47)59-41-50(40-58(62)60(59)61)45-24-12-4-13-25-45/h1-41H
InChIKeyBWHCGENRRQBFRB-UHFFFAOYSA-N
MW800.81 g/mol
LogP14.10
Rot. Bonds7

About 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

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 (PubChem CID 167381304) has the molecular formula C60H41BN2 and a molecular weight of 800.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,11,17-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
PubChem CID167381304
Molecular FormulaC60H41BN2
Molecular Weight800.81 g/mol
Exact Mass800.34
IUPAC Name4,11,17-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
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5ccc(-c6ccccc6)cc5N(c5ccccc5-c5ccccc5)c5cc(-c6ccccc6)cc3c54)cc2)cc1
InChIInChI=1S/C60H41BN2/c1-6-18-42(19-7-1)46-30-34-51(35-31-46)62-56-37-33-48(43-20-8-2-9-21-43)38-54(56)61-53-36-32-49(44-22-10-3-11-23-44)39-57(53)63(55-29-17-16-28-52(55)47-26-14-5-15-27-47)59-41-50(40-58(62)60(59)61)45-24-12-4-13-25-45/h1-41H
InChIKeyBWHCGENRRQBFRB-UHFFFAOYSA-N
XLogP14.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.81
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4,11,17-triphenyl-14-(2-phenylphenyl)-8-(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 167381220
3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 167381299
4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 156625002
3,11,18-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 167381382
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
3,11,17-triphenyl-14-(2-phenylphenyl)-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
CID 167381453
3,18-diphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 167381323
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
11-methyl-4,18-bis(2-phenylphenyl)-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 165152756
4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 167381288
[4-[11-carbazol-9-yl-5-phenyl-14-(2-phenylphenyl)-18-triphenylsilyl-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-nonaen-8-yl]phenyl]-triphenylsilane
CID 168784228
3,18-diphenyl-8-(3-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 167381182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5ccc(-c6ccccc6)cc5N(c5ccccc5-c5ccccc5)c5cc(-c6ccccc6)cc3c54)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is BWHCGENRRQBFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BN2/c1-6-18-42(19-7-1)46-30-34-51(35-31-46)62-56-37-33-48(43-20-8-2-9-21-43)38-54(56)61-53-36-32-49(44-22-10-3-11-23-44)39-57(53)63(55-29-17-16-28-52(55)47-26-14-5-15-27-47)59-41-50(40-58(62)60(59)61)45-24-12-4-13-25-45/h1-41H.
What are the key properties of 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?
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 has a molecular weight of 800.81 g/mol, XLogP of 14.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167381304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).