9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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

C76H78B2N2 — CID 170525770

IUPAC9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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
SMILESCC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(C(C)(C)C)cc4c5c(cc6c(C(C)(C)C)cc-3c1c6c25)B1c2ccc(C(C)(C)C)cc2N(c2ccccc2)c2cc(C(C)(C)C)cc-4c21
InChIInChI=1S/C76H78B2N2/c1-71(2,3)43-29-31-57-61(35-43)79(47-25-21-19-22-26-47)63-37-45(73(7,8)9)33-51-49-39-56(76(16,17)18)54-42-60-66-50(40-55(75(13,14)15)53-41-59(77(57)69(51)63)65(49)67(54)68(53)66)52-34-46(74(10,11)12)38-64-70(52)78(60)58-32-30-44(72(4,5)6)36-62(58)80(64)48-27-23-20-24-28-48/h19-42H,1-18H3
InChIKeyBIUATDJLJJMGFG-UHFFFAOYSA-N
MW1041.10 g/mol
LogP16.93
Rot. Bonds2

About 9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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

9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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 (PubChem CID 170525770) has the molecular formula C76H78B2N2 and a molecular weight of 1041.10 g/mol. Its IUPAC name is 9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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.

Molecular Properties

Compound Name9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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
PubChem CID170525770
Molecular FormulaC76H78B2N2
Molecular Weight1041.10 g/mol
Exact Mass1040.64
IUPAC Name9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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
SMILESCC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(C(C)(C)C)cc4c5c(cc6c(C(C)(C)C)cc-3c1c6c25)B1c2ccc(C(C)(C)C)cc2N(c2ccccc2)c2cc(C(C)(C)C)cc-4c21
InChIInChI=1S/C76H78B2N2/c1-71(2,3)43-29-31-57-61(35-43)79(47-25-21-19-22-26-47)63-37-45(73(7,8)9)33-51-49-39-56(76(16,17)18)54-42-60-66-50(40-55(75(13,14)15)53-41-59(77(57)69(51)63)65(49)67(54)68(53)66)52-34-46(74(10,11)12)38-64-70(52)78(60)58-32-30-44(72(4,5)6)36-62(58)80(64)48-27-23-20-24-28-48/h19-42H,1-18H3
InChIKeyBIUATDJLJJMGFG-UHFFFAOYSA-N
XLogP16.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.10
LogP ≤ 516.93
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 9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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 with MolForge

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Related Compounds

15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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-15,34-diamine
CID 170525378
8-tert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377773
8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377774
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
15,20,34,39-tetratert-butyl-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 170525676
3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene
CID 165377670
5-tert-butyl-11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 158724744
5,11,17-tritert-butyl-8,14-bis(3-dibenzothiophen-1-ylphenyl)-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 174293634
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
5,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-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 170723688
4,11,17-tritert-butyl-8,14-bis(4-dibenzothiophen-1-ylphenyl)-8,14-diaza-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 174292658
8-(4-tert-butylphenyl)-5,21,24-triphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377740

Frequently Asked Questions

What is the IUPAC name of 9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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?
The IUPAC name of 9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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 170525770) is 9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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.
What is the SMILES notation for 9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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?
The canonical SMILES for 9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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 is CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(C(C)(C)C)cc4c5c(cc6c(C(C)(C)C)cc-3c1c6c25)B1c2ccc(C(C)(C)C)cc2N(c2ccccc2)c2cc(C(C)(C)C)cc-4c21.
What is the InChIKey of 9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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?
The InChIKey is BIUATDJLJJMGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H78B2N2/c1-71(2,3)43-29-31-57-61(35-43)79(47-25-21-19-22-26-47)63-37-45(73(7,8)9)33-51-49-39-56(76(16,17)18)54-42-60-66-50(40-55(75(13,14)15)53-41-59(77(57)69(51)63)65(49)67(54)68(53)66)52-34-46(74(10,11)12)38-64-70(52)78(60)58-32-30-44(72(4,5)6)36-62(58)80(64)48-27-23-20-24-28-48/h19-42H,1-18H3.
What are the key properties of 9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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?
9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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 has a molecular weight of 1041.10 g/mol, XLogP of 16.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15,20,28,34,39-hexatert-butyl-12,31-diphenyl-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(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 is sourced from PubChem (CID 170525770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).