4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C60H41BN2 — CID 167381242

IUPAC4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESc1ccc(-c2ccc(N3c4cc(-c5ccccc5)c(-c5ccccc5)cc4B4c5ccccc5N(c5ccccc5)c5c(-c6ccccc6)cc(-c6ccccc6)c3c54)cc2)cc1
InChIInChI=1S/C60H41BN2/c1-7-21-42(22-8-1)43-35-37-49(38-36-43)63-57-41-51(45-25-11-3-12-26-45)50(44-23-9-2-10-24-44)40-55(57)61-54-33-19-20-34-56(54)62(48-31-17-6-18-32-48)59-52(46-27-13-4-14-28-46)39-53(60(63)58(59)61)47-29-15-5-16-30-47/h1-41H
InChIKeyPWBDMBYFURGSJC-UHFFFAOYSA-N
MW800.81 g/mol
LogP14.10
Rot. Bonds7

About 4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 167381242) has the molecular formula C60H41BN2 and a molecular weight of 800.81 g/mol. Its IUPAC name is 4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID167381242
Molecular FormulaC60H41BN2
Molecular Weight800.81 g/mol
Exact Mass800.34
IUPAC Name4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESc1ccc(-c2ccc(N3c4cc(-c5ccccc5)c(-c5ccccc5)cc4B4c5ccccc5N(c5ccccc5)c5c(-c6ccccc6)cc(-c6ccccc6)c3c54)cc2)cc1
InChIInChI=1S/C60H41BN2/c1-7-21-42(22-8-1)43-35-37-49(38-36-43)63-57-41-51(45-25-11-3-12-26-45)50(44-23-9-2-10-24-44)40-55(57)61-54-33-19-20-34-56(54)62(48-31-17-6-18-32-48)59-52(46-27-13-4-14-28-46)39-53(60(63)58(59)61)47-29-15-5-16-30-47/h1-41H
InChIKeyPWBDMBYFURGSJC-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 4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

4,5,6,8-tetraphenyl-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),15,17,19-nonaene
CID 167381364
8-(4-phenylphenyl)-14-(3,4,5-triphenylphenyl)-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 167381271
9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
CID 166568299
11-(3,5-diphenylphenyl)-8,14-diphenyl-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 123616085
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
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
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
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
8,14-diphenyl-11-(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 123824531
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-14,16,24,26-tetracarbonitrile
CID 157232342
8-phenyl-14-(4-triphenylen-2-ylphenyl)-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 171740535

Frequently Asked Questions

What is the IUPAC name of 4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 167381242) is 4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2ccc(N3c4cc(-c5ccccc5)c(-c5ccccc5)cc4B4c5ccccc5N(c5ccccc5)c5c(-c6ccccc6)cc(-c6ccccc6)c3c54)cc2)cc1.
What is the InChIKey of 4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is PWBDMBYFURGSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BN2/c1-7-21-42(22-8-1)43-35-37-49(38-36-43)63-57-41-51(45-25-11-3-12-26-45)50(44-23-9-2-10-24-44)40-55(57)61-54-33-19-20-34-56(54)62(48-31-17-6-18-32-48)59-52(46-27-13-4-14-28-46)39-53(60(63)58(59)61)47-29-15-5-16-30-47/h1-41H.
What are the key properties of 4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-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 4,5,10,12,14-pentakis-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 167381242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).