14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C54H36BNO — CID 169038366

IUPAC14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc4c5c(c3)N(c3c(-c6ccccc6)cccc3-c3ccccc3)c3ccccc3B5c3ccccc3O4)c2)cc1
InChIInChI=1S/C54H36BNO/c1-5-18-37(19-6-1)41-32-42(38-20-7-2-8-21-38)34-43(33-41)44-35-50-53-52(36-44)57-51-31-16-14-29-48(51)55(53)47-28-13-15-30-49(47)56(50)54-45(39-22-9-3-10-23-39)26-17-27-46(54)40-24-11-4-12-25-40/h1-36H
InChIKeyMCQFJJRQCMPTCX-UHFFFAOYSA-N
MW725.70 g/mol
LogP12.43
Rot. Bonds6

About 14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-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 169038366) has the molecular formula C54H36BNO and a molecular weight of 725.70 g/mol. Its IUPAC name is 14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-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 Name14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID169038366
Molecular FormulaC54H36BNO
Molecular Weight725.70 g/mol
Exact Mass725.29
IUPAC Name14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc4c5c(c3)N(c3c(-c6ccccc6)cccc3-c3ccccc3)c3ccccc3B5c3ccccc3O4)c2)cc1
InChIInChI=1S/C54H36BNO/c1-5-18-37(19-6-1)41-32-42(38-20-7-2-8-21-38)34-43(33-41)44-35-50-53-52(36-44)57-51-31-16-14-29-48(51)55(53)47-28-13-15-30-49(47)56(50)54-45(39-22-9-3-10-23-39)26-17-27-46(54)40-24-11-4-12-25-40/h1-36H
InChIKeyMCQFJJRQCMPTCX-UHFFFAOYSA-N
XLogP12.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.70
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-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

14-(2,6-diphenylphenyl)-11-(9-phenylcarbazol-3-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169038257
22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,18,28-hexakis-phenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 162704602
32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 167351668
12-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-28-(2-phenylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164733067
5,17-bis[2,3-di(carbazol-9-yl)phenyl]-11-(3,5-diphenylphenyl)-14-(2-phenylphenyl)-8-oxa-14-aza-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 169015172
11-tert-butyl-5,17-bis(3,5-dimethylphenyl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 169038349
11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293280
9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-12,28-dioxa-18,22-diaza-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(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
CID 164733064
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
18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,22-pentakis-phenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164732816
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-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 158286502
26,32,36,42-tetraoxa-12-aza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 156686438

Frequently Asked Questions

What is the IUPAC name of 14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-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 14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 169038366) is 14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-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 14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-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 14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-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(-c2cc(-c3ccccc3)cc(-c3cc4c5c(c3)N(c3c(-c6ccccc6)cccc3-c3ccccc3)c3ccccc3B5c3ccccc3O4)c2)cc1.
What is the InChIKey of 14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-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 MCQFJJRQCMPTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BNO/c1-5-18-37(19-6-1)41-32-42(38-20-7-2-8-21-38)34-43(33-41)44-35-50-53-52(36-44)57-51-31-16-14-29-48(51)55(53)47-28-13-15-30-49(47)56(50)54-45(39-22-9-3-10-23-39)26-17-27-46(54)40-24-11-4-12-25-40/h1-36H.
What are the key properties of 14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-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 725.70 g/mol, XLogP of 12.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,6-diphenylphenyl)-11-(3,5-diphenylphenyl)-8-oxa-14-aza-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 169038366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).