12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene

C80H60B2N2 — CID 153425044

About 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene

12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene (PubChem CID 153425044) has the molecular formula C80H60B2N2 and a molecular weight of 1071.00 g/mol. Its IUPAC name is 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene.

Molecular Properties

• Compound Name: 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene
• PubChem CID: 153425044
• Molecular Formula: C80H60B2N2
• Molecular Weight: 1071.00 g/mol
• Exact Mass: 1070.49
• IUPAC Name: 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene
• SMILES: Cc1cc(C)c(B2c3cc4c(cc3N3c5cccc6c5N(c5cc7c(cc5B6c5c(C)cc(C)cc5C)C(c5ccccc5)(c5ccccc5)c5ccccc5-7)c5cccc2c53)-c2ccccc2C4(c2ccccc2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C80H60B2N2/c1-49-41-51(3)75(52(4)42-49)81-67-37-23-39-71-77(67)83(73-45-61-59-33-19-21-35-63(59)79(65(61)47-69(73)81,55-25-11-7-12-26-55)56-27-13-8-14-28-56)72-40-24-38-68-78(72)84(71)74-46-62-60-34-20-22-36-64(60)80(57-29-15-9-16-30-57,58-31-17-10-18-32-58)66(62)48-70(74)82(68)76-53(5)43-50(2)44-54(76)6/h7-48H,1-6H3
• InChIKey: KIZPDZOBZIFHHV-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.00
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene?

The IUPAC name of 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene (CID 153425044) is 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene.

What is the SMILES notation for 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene?

The canonical SMILES for 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene is Cc1cc(C)c(B2c3cc4c(cc3N3c5cccc6c5N(c5cc7c(cc5B6c5c(C)cc(C)cc5C)C(c5ccccc5)(c5ccccc5)c5ccccc5-7)c5cccc2c53)-c2ccccc2C4(c2ccccc2)c2ccccc2)c(C)c1.

What is the InChIKey of 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene?

The InChIKey is KIZPDZOBZIFHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H60B2N2/c1-49-41-51(3)75(52(4)42-49)81-67-37-23-39-71-77(67)83(73-45-61-59-33-19-21-35-63(59)79(65(61)47-69(73)81,55-25-11-7-12-26-55)56-27-13-8-14-28-56)72-40-24-38-68-78(72)84(71)74-46-62-60-34-20-22-36-64(60)80(57-29-15-9-16-30-57,58-31-17-10-18-32-58)66(62)48-70(74)82(68)76-53(5)43-50(2)44-54(76)6/h7-48H,1-6H3.

What are the key properties of 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene?

12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene has a molecular weight of 1071.00 g/mol, XLogP of 15.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene is sourced from PubChem (CID 153425044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).