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

C54H37BN2 — CID 167381323

IUPAC3,18-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
SMILESc1ccc(-c2cccc(N3c4ccc(-c5ccccc5)cc4B4c5c(-c6ccccc6)cccc5N(c5ccccc5-c5ccccc5)c5cccc3c54)c2)cc1
InChIInChI=1S/C54H37BN2/c1-5-18-38(19-6-1)42-26-15-27-44(36-42)56-49-35-34-43(39-20-7-2-8-21-39)37-47(49)55-53-46(41-24-11-4-12-25-41)29-16-31-50(53)57(52-33-17-32-51(56)54(52)55)48-30-14-13-28-45(48)40-22-9-3-10-23-40/h1-37H
InChIKeyKMHMZUSXYDAHKW-UHFFFAOYSA-N
MW724.72 g/mol
LogP12.44
Rot. Bonds6

About 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

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 (PubChem CID 167381323) has the molecular formula C54H37BN2 and a molecular weight of 724.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,18-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
PubChem CID167381323
Molecular FormulaC54H37BN2
Molecular Weight724.72 g/mol
Exact Mass724.30
IUPAC Name3,18-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
SMILESc1ccc(-c2cccc(N3c4ccc(-c5ccccc5)cc4B4c5c(-c6ccccc6)cccc5N(c5ccccc5-c5ccccc5)c5cccc3c54)c2)cc1
InChIInChI=1S/C54H37BN2/c1-5-18-38(19-6-1)42-26-15-27-44(36-42)56-49-35-34-43(39-20-7-2-8-21-39)37-47(49)55-53-46(41-24-11-4-12-25-41)29-16-31-50(53)57(52-33-17-32-51(56)54(52)55)48-30-14-13-28-45(48)40-22-9-3-10-23-40/h1-37H
InChIKeyKMHMZUSXYDAHKW-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-(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 with MolForge

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Related Compounds

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
3,18-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
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
4,11,17-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
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 160796704
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
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
18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene]
CID 165164497
5,17-ditert-butyl-4,11,18-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 156895251

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc(N3c4ccc(-c5ccccc5)cc4B4c5c(-c6ccccc6)cccc5N(c5ccccc5-c5ccccc5)c5cccc3c54)c2)cc1.
What is the InChIKey of 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?
The InChIKey is KMHMZUSXYDAHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37BN2/c1-5-18-38(19-6-1)42-26-15-27-44(36-42)56-49-35-34-43(39-20-7-2-8-21-39)37-47(49)55-53-46(41-24-11-4-12-25-41)29-16-31-50(53)57(52-33-17-32-51(56)54(52)55)48-30-14-13-28-45(48)40-22-9-3-10-23-40/h1-37H.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 167381323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).