5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C54H43B2N — CID 164788111

IUPAC5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1cccc(C)c1-c1cc2c3c(c1)B(c1ccccc1)c1cc(-c4c(C)cccc4C)cc4c5cc(-c6c(C)cccc6C)cc(c5n-3c14)B2c1ccccc1
InChIInChI=1S/C54H43B2N/c1-32-16-13-17-33(2)49(32)38-26-43-44-27-39(50-34(3)18-14-19-35(50)4)29-46-53(44)57-52(43)45(28-38)55(41-22-9-7-10-23-41)47-30-40(51-36(5)20-15-21-37(51)6)31-48(54(47)57)56(46)42-24-11-8-12-25-42/h7-31H,1-6H3
InChIKeyAMKLARTVYFYISL-UHFFFAOYSA-N
MW727.57 g/mol
LogP9.29
Rot. Bonds5

About 5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 164788111) has the molecular formula C54H43B2N and a molecular weight of 727.57 g/mol. Its IUPAC name is 5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID164788111
Molecular FormulaC54H43B2N
Molecular Weight727.57 g/mol
Exact Mass727.36
IUPAC Name5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1cccc(C)c1-c1cc2c3c(c1)B(c1ccccc1)c1cc(-c4c(C)cccc4C)cc4c5cc(-c6c(C)cccc6C)cc(c5n-3c14)B2c1ccccc1
InChIInChI=1S/C54H43B2N/c1-32-16-13-17-33(2)49(32)38-26-43-44-27-39(50-34(3)18-14-19-35(50)4)29-46-53(44)57-52(43)45(28-38)55(41-22-9-7-10-23-41)47-30-40(51-36(5)20-15-21-37(51)6)31-48(54(47)57)56(46)42-24-11-8-12-25-42/h7-31H,1-6H3
InChIKeyAMKLARTVYFYISL-UHFFFAOYSA-N
XLogP9.29
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.57
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 168725406
8,14-bis(2,4,6-trimethylphenyl)-5,11,17-tris(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,8,11,14,17-pentakis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17-tris(2,4,6-trimethylphenyl)-8,14-bis(2,4,6-triphenylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 165093866
17,21-bis(2,6-dimethylphenyl)-9,14,24,29-tetraphenyl-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6(11),7,9,12(34),13,15,18,22,24,26(33),27(32),28,30-pentadecaene
CID 167378412
5,13,21,29-tetraphenyl-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene
CID 169073341
17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637107
7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58776552
14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 156738628
6,11-diphenyl-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637163
9,14,24,29-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6(11),7,9,12(34),13,15,18,22,24,26(33),27(32),28,30-pentadecaene
CID 176615375
4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile
CID 158330377
3-methyl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-methyl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;10-methyl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 161373878
13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 156881578

Frequently Asked Questions

What is the IUPAC name of 5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 164788111) is 5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1cccc(C)c1-c1cc2c3c(c1)B(c1ccccc1)c1cc(-c4c(C)cccc4C)cc4c5cc(-c6c(C)cccc6C)cc(c5n-3c14)B2c1ccccc1.
What is the InChIKey of 5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is AMKLARTVYFYISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43B2N/c1-32-16-13-17-33(2)49(32)38-26-43-44-27-39(50-34(3)18-14-19-35(50)4)29-46-53(44)57-52(43)45(28-38)55(41-22-9-7-10-23-41)47-30-40(51-36(5)20-15-21-37(51)6)31-48(54(47)57)56(46)42-24-11-8-12-25-42/h7-31H,1-6H3.
What are the key properties of 5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 727.57 g/mol, XLogP of 9.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17-tris(2,6-dimethylphenyl)-8,14-diphenyl-1-aza-8,14-diborahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 164788111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).