20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile

C90H52B2N4 — CID 170525410

About 20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile

20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile (PubChem CID 170525410) has the molecular formula C90H52B2N4 and a molecular weight of 1211.06 g/mol. Its IUPAC name is 20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile.

Molecular Properties

• Compound Name: 20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile
• PubChem CID: 170525410
• Molecular Formula: C90H52B2N4
• Molecular Weight: 1211.06 g/mol
• Exact Mass: 1210.44
• IUPAC Name: 20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile
• SMILES: N#Cc1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(-c4c(-c5ccccc5)cccc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc-2c1c6c35)B1c2ccccc2N(c2ccccc2)c2cc(C#N)cc-4c21
• InChI: InChI=1S/C90H52B2N4/c93-53-55-45-73-69-49-67(83-63(57-25-7-1-8-26-57)37-23-38-64(83)58-27-9-2-10-28-58)71-51-77-86-70(74-46-56(54-94)48-82-90(74)91(77)75-41-19-21-43-79(75)96(82)62-35-17-6-18-36-62)50-68(84-65(59-29-11-3-12-30-59)39-24-40-66(84)60-31-13-4-14-32-60)72-52-78(85(69)87(71)88(72)86)92-76-42-20-22-44-80(76)95(81(47-55)89(73)92)61-33-15-5-16-34-61/h1-52H
• InChIKey: WDYLOMVFKNEXKS-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1211.06
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile?

The IUPAC name of 20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile (CID 170525410) is 20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile.

What is the SMILES notation for 20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile?

The canonical SMILES for 20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile is N#Cc1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(-c4c(-c5ccccc5)cccc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc-2c1c6c35)B1c2ccccc2N(c2ccccc2)c2cc(C#N)cc-4c21.

What is the InChIKey of 20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile?

The InChIKey is WDYLOMVFKNEXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H52B2N4/c93-53-55-45-73-69-49-67(83-63(57-25-7-1-8-26-57)37-23-38-64(83)58-27-9-2-10-28-58)71-51-77-86-70(74-46-56(54-94)48-82-90(74)91(77)75-41-19-21-43-79(75)96(82)62-35-17-6-18-36-62)50-68(84-65(59-29-11-3-12-30-59)39-24-40-66(84)60-31-13-4-14-32-60)72-52-78(85(69)87(71)88(72)86)92-76-42-20-22-44-80(76)95(81(47-55)89(73)92)61-33-15-5-16-34-61/h1-52H.

What are the key properties of 20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile?

20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile has a molecular weight of 1211.06 g/mol, XLogP of 18.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,39-bis(2,6-diphenylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile is sourced from PubChem (CID 170525410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).