9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene

C94H53B2Br3O2 — CID 170525321

IUPAC9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
SMILESBrc1ccc2c(c1)Oc1cc(Br)cc3c1B2c1cc2c(-c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cc(-c8ccccc8)cc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(-c3ccccc3)cc2Oc2cc(Br)cc-4c21
InChIInChI=1S/C94H53B2Br3O2/c97-64-37-39-80-84(47-64)101-86-49-66(99)46-78-74-51-71(87-67(57-28-14-4-15-29-57)40-62(55-24-10-2-11-25-55)41-68(87)58-30-16-5-17-31-58)75-52-81-89-73(77-45-65(98)48-85-93(77)95(81)79-38-36-61(44-83(79)100-85)54-22-8-1-9-23-54)50-72(76-53-82(96(80)94(78)86)90(74)92(75)91(76)89)88-69(59-32-18-6-19-33-59)42-63(56-26-12-3-13-27-56)43-70(88)60-34-20-7-21-35-60/h1-53H
InChIKeyCBLMQIGPIZSMRJ-UHFFFAOYSA-N
MW1475.79 g/mol
LogP23.08
Rot. Bonds9

About 9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene

9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene (PubChem CID 170525321) has the molecular formula C94H53B2Br3O2 and a molecular weight of 1475.79 g/mol. Its IUPAC name is 9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene.

Molecular Properties

Compound Name9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
PubChem CID170525321
Molecular FormulaC94H53B2Br3O2
Molecular Weight1475.79 g/mol
Exact Mass1472.18
IUPAC Name9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
SMILESBrc1ccc2c(c1)Oc1cc(Br)cc3c1B2c1cc2c(-c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cc(-c8ccccc8)cc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(-c3ccccc3)cc2Oc2cc(Br)cc-4c21
InChIInChI=1S/C94H53B2Br3O2/c97-64-37-39-80-84(47-64)101-86-49-66(99)46-78-74-51-71(87-67(57-28-14-4-15-29-57)40-62(55-24-10-2-11-25-55)41-68(87)58-30-16-5-17-31-58)75-52-81-89-73(77-45-65(98)48-85-93(77)95(81)79-38-36-61(44-83(79)100-85)54-22-8-1-9-23-54)50-72(76-53-82(96(80)94(78)86)90(74)92(75)91(76)89)88-69(59-32-18-6-19-33-59)42-63(56-26-12-3-13-27-56)43-70(88)60-34-20-7-21-35-60/h1-53H
InChIKeyCBLMQIGPIZSMRJ-UHFFFAOYSA-N
XLogP23.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001475.79
LogP ≤ 523.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene with MolForge

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Related Compounds

9,15,28,34-tetrabromo-20-(2,4-diphenyl-6-propylphenyl)-39-(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 170525335
15,34-dibromo-20,39-bis(2,6-diphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170526026
9,14,27,32-tetrabromo-19,37-bis(2,6-diphenylphenyl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene
CID 170525297
9,15-dimethyl-28,34-bis(trifluoromethyl)-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 174153504
9,15,28,34-tetratert-butyl-20,39-bis(2,6-diphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 170525426
20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525920
20,39-bis(2-phenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525327
20,39-bis(2-phenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile
CID 170525905
5-phenyl-17-(10-phenylanthracen-9-yl)-8,14-dioxa-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 159640371
4-[3-[17-(5-bromo-2-carbazol-9-ylphenyl)-11-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylphenyl]benzonitrile
CID 169031126
9,14-dimethyl-27,32-bis(trifluoromethyl)-19,37-bis(2,4,6-triphenylphenyl)-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene
CID 174153319
15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525396

Frequently Asked Questions

What is the IUPAC name of 9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?
The IUPAC name of 9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene (CID 170525321) is 9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene.
What is the SMILES notation for 9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?
The canonical SMILES for 9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene is Brc1ccc2c(c1)Oc1cc(Br)cc3c1B2c1cc2c(-c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cc(-c8ccccc8)cc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(-c3ccccc3)cc2Oc2cc(Br)cc-4c21.
What is the InChIKey of 9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?
The InChIKey is CBLMQIGPIZSMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H53B2Br3O2/c97-64-37-39-80-84(47-64)101-86-49-66(99)46-78-74-51-71(87-67(57-28-14-4-15-29-57)40-62(55-24-10-2-11-25-55)41-68(87)58-30-16-5-17-31-58)75-52-81-89-73(77-45-65(98)48-85-93(77)95(81)79-38-36-61(44-83(79)100-85)54-22-8-1-9-23-54)50-72(76-53-82(96(80)94(78)86)90(74)92(75)91(76)89)88-69(59-32-18-6-19-33-59)42-63(56-26-12-3-13-27-56)43-70(88)60-34-20-7-21-35-60/h1-53H.
What are the key properties of 9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?
9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene has a molecular weight of 1475.79 g/mol, XLogP of 23.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15,34-tribromo-28-phenyl-20,39-bis(2,4,6-triphenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene is sourced from PubChem (CID 170525321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).