20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile

C72H42B2N6 — CID 170525534

About 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile

20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile (PubChem CID 170525534) has the molecular formula C72H42B2N6 and a molecular weight of 1012.79 g/mol. Its IUPAC name is 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile.

Molecular Properties

• Compound Name: 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile
• PubChem CID: 170525534
• Molecular Formula: C72H42B2N6
• Molecular Weight: 1012.79 g/mol
• Exact Mass: 1012.37
• IUPAC Name: 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)N(c1ccccc1)c1cc(C#N)cc3c1B2c1cc2c(-c4c(C)cccc4C)cc4c5c(cc6c(-c7c(C)cccc7C)cc-3c1c6c25)B1c2ccc(C#N)cc2N(c2ccccc2)c2cc(C#N)cc-4c21
• InChI: InChI=1S/C72H42B2N6/c1-39-14-12-15-40(2)65(39)49-33-52-56-27-45(38-77)30-64-72(56)74(58-25-23-46(78-5)31-62(58)80(64)48-20-10-7-11-21-48)60-35-54-50(66-41(3)16-13-17-42(66)4)32-51-55-26-44(37-76)29-63-71(55)73(59-34-53(49)70(68(52)60)69(54)67(51)59)57-24-22-43(36-75)28-61(57)79(63)47-18-8-6-9-19-47/h6-35H,1-4H3
• InChIKey: PHBCHYVJLQWUNN-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 82.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.79
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile?

The IUPAC name of 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile (CID 170525534) is 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile.

What is the SMILES notation for 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile?

The canonical SMILES for 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile is [C-]#[N+]c1ccc2c(c1)N(c1ccccc1)c1cc(C#N)cc3c1B2c1cc2c(-c4c(C)cccc4C)cc4c5c(cc6c(-c7c(C)cccc7C)cc-3c1c6c25)B1c2ccc(C#N)cc2N(c2ccccc2)c2cc(C#N)cc-4c21.

What is the InChIKey of 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile?

The InChIKey is PHBCHYVJLQWUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42B2N6/c1-39-14-12-15-40(2)65(39)49-33-52-56-27-45(38-77)30-64-72(56)74(58-25-23-46(78-5)31-62(58)80(64)48-20-10-7-11-21-48)60-35-54-50(66-41(3)16-13-17-42(66)4)32-51-55-26-44(37-76)29-63-71(55)73(59-34-53(49)70(68(52)60)69(54)67(51)59)57-24-22-43(36-75)28-61(57)79(63)47-18-8-6-9-19-47/h6-35H,1-4H3.

What are the key properties of 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile?

20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile has a molecular weight of 1012.79 g/mol, XLogP of 13.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20,39-bis(2,6-dimethylphenyl)-28-isocyano-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(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-tricarbonitrile is sourced from PubChem (CID 170525534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).