12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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

C80H64B2 — CID 170525829

IUPAC12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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
SMILESCc1cc(C)c(C(=C2c3ccccc3B3c4c2cccc4-c2ccc4cc5c6c(ccc7cc3c2c4c76)-c2cccc3c2B5c2ccccc2C3=C(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C80H64B2/c1-41-31-45(5)67(46(6)32-41)77(68-47(7)33-42(2)34-48(68)8)73-59-19-13-15-25-63(59)81-65-39-53-28-30-56-58-22-18-24-62-74(78(69-49(9)35-43(3)36-50(69)10)70-51(11)37-44(4)38-52(70)12)60-20-14-16-26-64(60)82(80(58)62)66-40-54-27-29-55(57-21-17-23-61(73)79(57)81)75(65)71(54)72(53)76(56)66/h13-40H,1-12H3
InChIKeyYEJQCBNXAXHFCL-UHFFFAOYSA-N
MW1047.02 g/mol
LogP15.92
Rot. Bonds4

About 12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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

12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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 (PubChem CID 170525829) has the molecular formula C80H64B2 and a molecular weight of 1047.02 g/mol. Its IUPAC name is 12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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.

Molecular Properties

Compound Name12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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
PubChem CID170525829
Molecular FormulaC80H64B2
Molecular Weight1047.02 g/mol
Exact Mass1046.52
IUPAC Name12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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
SMILESCc1cc(C)c(C(=C2c3ccccc3B3c4c2cccc4-c2ccc4cc5c6c(ccc7cc3c2c4c76)-c2cccc3c2B5c2ccccc2C3=C(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C80H64B2/c1-41-31-45(5)67(46(6)32-41)77(68-47(7)33-42(2)34-48(68)8)73-59-19-13-15-25-63(59)81-65-39-53-28-30-56-58-22-18-24-62-74(78(69-49(9)35-43(3)36-50(69)10)70-51(11)37-44(4)38-52(70)12)60-20-14-16-26-64(60)82(80(58)62)66-40-54-27-29-55(57-21-17-23-61(73)79(57)81)75(65)71(54)72(53)76(56)66/h13-40H,1-12H3
InChIKeyYEJQCBNXAXHFCL-UHFFFAOYSA-N
XLogP15.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.02
LogP ≤ 515.92
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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 with MolForge

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Related Compounds

11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene
CID 134849575
11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-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 169288212
12,29-ditert-butyl-12,29-diaza-5,36-diboradodecacyclo[21.17.1.14,40.15,13.124,28.02,21.03,18.06,11.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,24(43),25,27,30,32,34,37(41),38-icosaene
CID 170525454
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
5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine
CID 169288066
4,6-dimethyl-8-(2,4,6-trimethylphenyl)-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288148
14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene
CID 170525715
2-(2,6-dimethylphenyl)-11,18-diphenyl-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 169288346
3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene
CID 158956052
5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole
CID 101218148
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
20-methyl-5,35-dioxa-1-boraundecacyclo[20.16.1.12,13.123,27.04,12.06,11.018,39.028,36.029,34.017,41.038,40]hentetraconta-2,4(12),6,8,10,13(41),14,16,18,20,22(39),23,25,27(40),28(36),29,31,33,37-nonadecaene
CID 146864566

Frequently Asked Questions

What is the IUPAC name of 12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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?
The IUPAC name of 12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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 170525829) is 12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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.
What is the SMILES notation for 12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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?
The canonical SMILES for 12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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 is Cc1cc(C)c(C(=C2c3ccccc3B3c4c2cccc4-c2ccc4cc5c6c(ccc7cc3c2c4c76)-c2cccc3c2B5c2ccccc2C3=C(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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?
The InChIKey is YEJQCBNXAXHFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H64B2/c1-41-31-45(5)67(46(6)32-41)77(68-47(7)33-42(2)34-48(68)8)73-59-19-13-15-25-63(59)81-65-39-53-28-30-56-58-22-18-24-62-74(78(69-49(9)35-43(3)36-50(69)10)70-51(11)37-44(4)38-52(70)12)60-20-14-16-26-64(60)82(80(58)62)66-40-54-27-29-55(57-21-17-23-61(73)79(57)81)75(65)71(54)72(53)76(56)66/h13-40H,1-12H3.
What are the key properties of 12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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?
12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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 has a molecular weight of 1047.02 g/mol, XLogP of 15.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-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 is sourced from PubChem (CID 170525829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).