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

C54H37BN2 — CID 167381182

IUPAC3,18-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
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5c(-c6ccccc6)cccc5N(c5cccc(-c6ccccc6)c5)c5cccc3c54)cc2)cc1
InChIInChI=1S/C54H37BN2/c1-5-16-38(17-6-1)41-30-33-45(34-31-41)56-49-35-32-44(40-20-9-3-10-21-40)37-48(49)55-53-47(42-22-11-4-12-23-42)26-14-27-50(53)57(52-29-15-28-51(56)54(52)55)46-25-13-24-43(36-46)39-18-7-2-8-19-39/h1-37H
InChIKeyJPKKYVIKNKJTKI-UHFFFAOYSA-N
MW724.72 g/mol
LogP12.44
Rot. Bonds6

About 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

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 (PubChem CID 167381182) has the molecular formula C54H37BN2 and a molecular weight of 724.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,18-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
PubChem CID167381182
Molecular FormulaC54H37BN2
Molecular Weight724.72 g/mol
Exact Mass724.30
IUPAC Name3,18-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
SMILESc1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5c(-c6ccccc6)cccc5N(c5cccc(-c6ccccc6)c5)c5cccc3c54)cc2)cc1
InChIInChI=1S/C54H37BN2/c1-5-16-38(17-6-1)41-30-33-45(34-31-41)56-49-35-32-44(40-20-9-3-10-21-40)37-48(49)55-53-47(42-22-11-4-12-23-42)26-14-27-50(53)57(52-29-15-28-51(56)54(52)55)46-25-13-24-43(36-46)39-18-7-2-8-19-39/h1-37H
InChIKeyJPKKYVIKNKJTKI-UHFFFAOYSA-N
XLogP12.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.72
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
4,8-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
4,11,17-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
4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-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 166011824
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
4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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 167381263
9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene
CID 162739406

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5c(-c6ccccc6)cccc5N(c5cccc(-c6ccccc6)c5)c5cccc3c54)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is JPKKYVIKNKJTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37BN2/c1-5-16-38(17-6-1)41-30-33-45(34-31-41)56-49-35-32-44(40-20-9-3-10-21-40)37-48(49)55-53-47(42-22-11-4-12-23-42)26-14-27-50(53)57(52-29-15-28-51(56)54(52)55)46-25-13-24-43(36-46)39-18-7-2-8-19-39/h1-37H.
What are the key properties of 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?
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 has a molecular weight of 724.72 g/mol, XLogP of 12.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167381182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).