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

C92H54B2F6O2 — CID 174153504

IUPAC9,15-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
SMILESCc1ccc2c(c1)Oc1cc(C)cc3c1B2c1cc2c(-c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cc(-c8ccccc8)cc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C(F)(F)F)cc2Oc2cc(C(F)(F)F)cc-4c21
InChIInChI=1S/C92H54B2F6O2/c1-51-33-35-75-79(38-51)101-81-39-52(2)37-73-69-47-67(83-63(55-25-13-5-14-26-55)40-59(53-21-9-3-10-22-53)41-64(83)56-27-15-6-16-28-56)71-50-78-86-70(74-44-62(92(98,99)100)46-82-90(74)94(78)76-36-34-61(91(95,96)97)45-80(76)102-82)48-68(72-49-77(93(75)89(73)81)85(69)87(71)88(72)86)84-65(57-29-17-7-18-30-57)42-60(54-23-11-4-12-24-54)43-66(84)58-31-19-8-20-32-58/h3-50H,1-2H3
InChIKeyCUHYNAZFAYXEMI-UHFFFAOYSA-N
MW1327.05 g/mol
LogP21.78
Rot. Bonds8

About 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

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 (PubChem CID 174153504) has the molecular formula C92H54B2F6O2 and a molecular weight of 1327.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,15-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
PubChem CID174153504
Molecular FormulaC92H54B2F6O2
Molecular Weight1327.05 g/mol
Exact Mass1326.42
IUPAC Name9,15-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
SMILESCc1ccc2c(c1)Oc1cc(C)cc3c1B2c1cc2c(-c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cc(-c8ccccc8)cc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C(F)(F)F)cc2Oc2cc(C(F)(F)F)cc-4c21
InChIInChI=1S/C92H54B2F6O2/c1-51-33-35-75-79(38-51)101-81-39-52(2)37-73-69-47-67(83-63(55-25-13-5-14-26-55)40-59(53-21-9-3-10-22-53)41-64(83)56-27-15-6-16-28-56)71-50-78-86-70(74-44-62(92(98,99)100)46-82-90(74)94(78)76-36-34-61(91(95,96)97)45-80(76)102-82)48-68(72-49-77(93(75)89(73)81)85(69)87(71)88(72)86)84-65(57-29-17-7-18-30-57)42-60(54-23-11-4-12-24-54)43-66(84)58-31-19-8-20-32-58/h3-50H,1-2H3
InChIKeyCUHYNAZFAYXEMI-UHFFFAOYSA-N
XLogP21.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001327.05
LogP ≤ 521.78
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-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 with MolForge

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Related Compounds

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
9,15,20,39-tetramethyl-28,34-bis(trifluoromethyl)-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 174153493
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
19,37-bis(2,6-diphenylphenyl)-9,14,27,32-tetrakis(trifluoromethyl)-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 174153955
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
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
20,39-bis(2,6-dimethylphenyl)-9,15-dimethoxy-28,34-dimethyl-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 174153533
9,15,34-trimethyl-20,39-di(propan-2-yl)-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(41),2,4(42),6(11),7,9,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525565
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
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
19,37-ditert-butyl-9-methyl-14,27,32-tris(trifluoromethyl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene
CID 174153310
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)Oc1cc(C)cc3c1B2c1cc2c(-c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cc(-c8ccccc8)cc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C(F)(F)F)cc2Oc2cc(C(F)(F)F)cc-4c21.
What is the InChIKey of 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?
The InChIKey is CUHYNAZFAYXEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H54B2F6O2/c1-51-33-35-75-79(38-51)101-81-39-52(2)37-73-69-47-67(83-63(55-25-13-5-14-26-55)40-59(53-21-9-3-10-22-53)41-64(83)56-27-15-6-16-28-56)71-50-78-86-70(74-44-62(92(98,99)100)46-82-90(74)94(78)76-36-34-61(91(95,96)97)45-80(76)102-82)48-68(72-49-77(93(75)89(73)81)85(69)87(71)88(72)86)84-65(57-29-17-7-18-30-57)42-60(54-23-11-4-12-24-54)43-66(84)58-31-19-8-20-32-58/h3-50H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1327.05 g/mol, XLogP of 21.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174153504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).