15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene

C84H60BN5 — CID 166589175

IUPAC15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5c(cc4B4c6cc7c8ccccc8n(-c8ccccc8)c7cc6N(c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6c7c8c(c3c64)CCCN8CCC7)c3ccccc3n5-c3ccccc3)c2)cc1
InChIInChI=1S/C84H60BN5/c1-7-25-55(26-8-1)59-45-60(56-27-9-2-10-28-56)48-65(47-59)89-79-53-77-71(67-37-19-21-41-75(67)87(77)63-33-15-5-16-34-63)51-73(79)85-74-52-72-68-38-20-22-42-76(68)88(64-35-17-6-18-36-64)78(72)54-80(74)90(84-70-40-24-44-86-43-23-39-69(82(70)86)83(89)81(84)85)66-49-61(57-29-11-3-12-30-57)46-62(50-66)58-31-13-4-14-32-58/h1-22,25-38,41-42,45-54H,23-24,39-40,43-44H2
InChIKeySKWOFKQSCLJFFF-UHFFFAOYSA-N
MW1150.25 g/mol
LogP19.33
Rot. Bonds8

About 15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene

15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene (PubChem CID 166589175) has the molecular formula C84H60BN5 and a molecular weight of 1150.25 g/mol. Its IUPAC name is 15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene.

Molecular Properties

Compound Name15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene
PubChem CID166589175
Molecular FormulaC84H60BN5
Molecular Weight1150.25 g/mol
Exact Mass1149.49
IUPAC Name15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5c(cc4B4c6cc7c8ccccc8n(-c8ccccc8)c7cc6N(c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6c7c8c(c3c64)CCCN8CCC7)c3ccccc3n5-c3ccccc3)c2)cc1
InChIInChI=1S/C84H60BN5/c1-7-25-55(26-8-1)59-45-60(56-27-9-2-10-28-56)48-65(47-59)89-79-53-77-71(67-37-19-21-41-75(67)87(77)63-33-15-5-16-34-63)51-73(79)85-74-52-72-68-38-20-22-42-76(68)88(64-35-17-6-18-36-64)78(72)54-80(74)90(84-70-40-24-44-86-43-23-39-69(82(70)86)83(89)81(84)85)66-49-61(57-29-11-3-12-30-57)46-62(50-66)58-31-13-4-14-32-58/h1-22,25-38,41-42,45-54H,23-24,39-40,43-44H2
InChIKeySKWOFKQSCLJFFF-UHFFFAOYSA-N
XLogP19.33
TPSA19.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.25
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene with MolForge

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Related Compounds

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CID 168725848
8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-11-(9-phenylcarbazol-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(20),16,18-nonaene
CID 164936353
11,18,25-triphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144878752
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CID 122492191
3-phenyl-9-[3-(9-phenylcarbazol-2-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492182
3,6-diphenyl-9-[3-phenyl-5-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118084408
9-phenyl-2-[3-phenyl-5-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129225606
5,7-bis(4-phenylphenyl)indolo[2,3-b]carbazole;5,7-diphenylindolo[2,3-b]carbazole;5-(3,5-diphenylphenyl)-7-phenylindolo[2,3-b]carbazole;5-[4-(3,5-diphenylphenyl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 159483264
5,11-bis(3-phenylphenyl)indolo[3,2-b]carbazole;11-(3,5-diphenylphenyl)-5-phenylindolo[3,2-b]carbazole;5-phenyl-11-(3-phenylphenyl)indolo[3,2-b]carbazole
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CID 161445204
5,7-bis(4-phenylphenyl)indolo[2,3-b]carbazole;5,7-diphenylindolo[2,3-b]carbazole;5-(3,5-diphenylphenyl)-7-(4-phenylphenyl)indolo[2,3-b]carbazole;7-phenyl-5-(4-phenylphenyl)indolo[2,3-b]carbazole
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26,30,34-triphenyl-20,26,30,34,40-pentaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621733

Frequently Asked Questions

What is the IUPAC name of 15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene?
The IUPAC name of 15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene (CID 166589175) is 15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene.
What is the SMILES notation for 15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene?
The canonical SMILES for 15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene is c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5c(cc4B4c6cc7c8ccccc8n(-c8ccccc8)c7cc6N(c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6c7c8c(c3c64)CCCN8CCC7)c3ccccc3n5-c3ccccc3)c2)cc1.
What is the InChIKey of 15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene?
The InChIKey is SKWOFKQSCLJFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H60BN5/c1-7-25-55(26-8-1)59-45-60(56-27-9-2-10-28-56)48-65(47-59)89-79-53-77-71(67-37-19-21-41-75(67)87(77)63-33-15-5-16-34-63)51-73(79)85-74-52-72-68-38-20-22-42-76(68)88(64-35-17-6-18-36-64)78(72)54-80(74)90(84-70-40-24-44-86-43-23-39-69(82(70)86)83(89)81(84)85)66-49-61(57-29-11-3-12-30-57)46-62(50-66)58-31-13-4-14-32-58/h1-22,25-38,41-42,45-54H,23-24,39-40,43-44H2.
What are the key properties of 15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene?
15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene has a molecular weight of 1150.25 g/mol, XLogP of 19.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,27-bis(3,5-diphenylphenyl)-11,31-diphenyl-11,15,21,27,31-pentaza-1-boraundecacyclo[24.14.1.117,21.02,14.04,12.05,10.016,41.028,40.030,38.032,37.025,42]dotetraconta-2,4(12),5,7,9,13,16(41),17(42),25,28,30(38),32,34,36,39-pentadecaene is sourced from PubChem (CID 166589175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).