9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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

C86H96B2 — CID 170526035

IUPAC9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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
SMILESCC(C)c1cc(C(C)C)c(-c2cc3c4c(cc5c(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc6c7c(cc2c4c57)B2c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)cc-6c42)B2c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)cc-3c42)c(C(C)C)c1
InChIInChI=1S/C86H96B2/c1-43(2)49-29-55(45(5)6)75(56(30-49)46(7)8)61-39-63-69-37-53(85(19,20)21)35-67-59-33-52(84(16,17)18)26-28-72(59)88(81(67)69)74-42-66-62(76-57(47(9)10)31-50(44(3)4)32-58(76)48(11)12)40-64-70-38-54(86(22,23)24)36-68-60-34-51(83(13,14)15)25-27-71(60)87(82(68)70)73-41-65(61)79(77(63)74)80(66)78(64)73/h25-48H,1-24H3
InChIKeyNNWLWYSENIYOHW-UHFFFAOYSA-N
MW1151.34 g/mol
LogP20.80
Rot. Bonds8

About 9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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

9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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 (PubChem CID 170526035) has the molecular formula C86H96B2 and a molecular weight of 1151.34 g/mol. Its IUPAC name is 9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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.

Molecular Properties

Compound Name9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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
PubChem CID170526035
Molecular FormulaC86H96B2
Molecular Weight1151.34 g/mol
Exact Mass1150.77
IUPAC Name9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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
SMILESCC(C)c1cc(C(C)C)c(-c2cc3c4c(cc5c(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc6c7c(cc2c4c57)B2c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)cc-6c42)B2c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)cc-3c42)c(C(C)C)c1
InChIInChI=1S/C86H96B2/c1-43(2)49-29-55(45(5)6)75(56(30-49)46(7)8)61-39-63-69-37-53(85(19,20)21)35-67-59-33-52(84(16,17)18)26-28-72(59)88(81(67)69)74-42-66-62(76-57(47(9)10)31-50(44(3)4)32-58(76)48(11)12)40-64-70-38-54(86(22,23)24)36-68-60-34-51(83(13,14)15)25-27-71(60)87(82(68)70)73-41-65(61)79(77(63)74)80(66)78(64)73/h25-48H,1-24H3
InChIKeyNNWLWYSENIYOHW-UHFFFAOYSA-N
XLogP20.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.34
LogP ≤ 520.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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 with MolForge

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Related Compounds

9,15,28,34-tetratert-butyl-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(30),26,28,32,34,36(43),37,39-icosaene
CID 170525370
27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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-9,14,32-triamine
CID 174153335
20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525497
12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 170525441
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-phenylphenyl)-9,14,27,32-tetra(propan-2-yl)-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 170526009
9,14,27,32-tetratert-butyl-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),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene
CID 170526033
2-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288383
19,37-di(propan-2-yl)-14,32-bis(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),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35,37-icosaene
CID 170525646
9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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 170525979
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
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

Frequently Asked Questions

What is the IUPAC name of 9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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?
The IUPAC name of 9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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 170526035) is 9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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.
What is the SMILES notation for 9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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?
The canonical SMILES for 9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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 is CC(C)c1cc(C(C)C)c(-c2cc3c4c(cc5c(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc6c7c(cc2c4c57)B2c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)cc-6c42)B2c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)cc-3c42)c(C(C)C)c1.
What is the InChIKey of 9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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?
The InChIKey is NNWLWYSENIYOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H96B2/c1-43(2)49-29-55(45(5)6)75(56(30-49)46(7)8)61-39-63-69-37-53(85(19,20)21)35-67-59-33-52(84(16,17)18)26-28-72(59)88(81(67)69)74-42-66-62(76-57(47(9)10)31-50(44(3)4)32-58(76)48(11)12)40-64-70-38-54(86(22,23)24)36-68-60-34-51(83(13,14)15)25-27-71(60)87(82(68)70)73-41-65(61)79(77(63)74)80(66)78(64)73/h25-48H,1-24H3.
What are the key properties of 9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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?
9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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 has a molecular weight of 1151.34 g/mol, XLogP of 20.80, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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 is sourced from PubChem (CID 170526035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).