27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine

C60H46BN3 — CID 176825928

About 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine

27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine (PubChem CID 176825928) has the molecular formula C60H46BN3 and a molecular weight of 819.86 g/mol. Its IUPAC name is 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine.

Molecular Properties

• Compound Name: 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine
• PubChem CID: 176825928
• Molecular Formula: C60H46BN3
• Molecular Weight: 819.86 g/mol
• Exact Mass: 819.38
• IUPAC Name: 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3cccc4c3c3c5c(cccc5n-2c13)-c1ccccc1-4
• InChI: InChI=1S/C60H46BN3/c1-59(2,3)36-27-28-49-45(30-36)46-31-37(60(4,5)6)32-48-57(46)63(49)51-33-40(62(38-18-9-7-10-19-38)39-20-11-8-12-21-39)34-52-56(51)61(48)47-29-35-17-15-24-43-41-22-13-14-23-42(41)44-25-16-26-50-54(44)55(53(35)43)58(47)64(50)52/h7-34H,1-6H3
• InChIKey: XVAYMSLFJUEDGK-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.86
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine?

The IUPAC name of 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine (CID 176825928) is 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine.

What is the SMILES notation for 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine?

The canonical SMILES for 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3cccc4c3c3c5c(cccc5n-2c13)-c1ccccc1-4.

What is the InChIKey of 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine?

The InChIKey is XVAYMSLFJUEDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46BN3/c1-59(2,3)36-27-28-49-45(30-36)46-31-37(60(4,5)6)32-48-57(46)63(49)51-33-40(62(38-18-9-7-10-19-38)39-20-11-8-12-21-39)34-52-56(51)61(48)47-29-35-17-15-24-43-41-22-13-14-23-42(41)44-25-16-26-50-54(44)55(53(35)43)58(47)64(50)52/h7-34H,1-6H3.

What are the key properties of 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine?

27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine has a molecular weight of 819.86 g/mol, XLogP of 13.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27,32-ditert-butyl-N,N-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaen-39-amine is sourced from PubChem (CID 176825928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).