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

C48H38B2N2 — CID 170525454

About 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

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 (PubChem CID 170525454) has the molecular formula C48H38B2N2 and a molecular weight of 664.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170525454
• Molecular Formula: C48H38B2N2
• Molecular Weight: 664.47 g/mol
• Exact Mass: 664.32
• IUPAC Name: 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
• SMILES: CC(C)(C)N1c2ccccc2B2c3c(cccc31)-c1cc3ccc4c5c(cc6ccc2c1c6c35)B1c2ccccc2N(C(C)(C)C)c2cccc-4c21
• InChI: InChI=1S/C48H38B2N2/c1-47(2,3)51-37-17-9-7-15-33(37)49-35-24-22-28-26-36-43-29(23-21-27-25-32(44(35)42(28)41(27)43)31-14-12-20-40(51)46(31)49)30-13-11-19-39-45(30)50(36)34-16-8-10-18-38(34)52(39)48(4,5)6/h7-26H,1-6H3
• InChIKey: UMMPSPTUAPJZTE-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.47
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)N1c2ccccc2B2c3c(cccc31)-c1cc3ccc4c5c(cc6ccc2c1c6c35)B1c2ccccc2N(C(C)(C)C)c2cccc-4c21.

What is the InChIKey of 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?

The InChIKey is UMMPSPTUAPJZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38B2N2/c1-47(2,3)51-37-17-9-7-15-33(37)49-35-24-22-28-26-36-43-29(23-21-27-25-32(44(35)42(28)41(27)43)31-14-12-20-40(51)46(31)49)30-13-11-19-39-45(30)50(36)34-16-8-10-18-38(34)52(39)48(4,5)6/h7-26H,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 664.47 g/mol, XLogP of 8.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170525454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).