6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine

C78H70BN3S — CID 174131234

About 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine

6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine (PubChem CID 174131234) has the molecular formula C78H70BN3S and a molecular weight of 1092.32 g/mol. Its IUPAC name is 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine.

Molecular Properties

• Compound Name: 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine
• PubChem CID: 174131234
• Molecular Formula: C78H70BN3S
• Molecular Weight: 1092.32 g/mol
• Exact Mass: 1091.54
• IUPAC Name: 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3c2sc2cc5ccccc5cc32)n2c3ccc(C56CC7CC(CC(C7)C5)C6)cc3c3cc(C56CC7CC(CC(C7)C5)C6)cc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C78H70BN3S/c1-76(2,3)56-23-25-68(62(35-56)53-15-7-4-8-16-53)81-70-40-61(80(59-19-9-5-10-20-59)60-21-11-6-12-22-60)39-64-66-38-58(78-44-50-30-51(45-78)32-52(31-50)46-78)37-65-63-36-57(77-41-47-27-48(42-77)29-49(28-47)43-77)24-26-69(63)82(74(65)66)79(72(64)70)73-67-33-54-17-13-14-18-55(54)34-71(67)83-75(73)81/h4-26,33-40,47-52H,27-32,41-46H2,1-3H3
• InChIKey: XISQKNGWEDXFFJ-UHFFFAOYSA-N
• XLogP: 19.95
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.32
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine?

The IUPAC name of 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine (CID 174131234) is 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine.

What is the SMILES notation for 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine?

The canonical SMILES for 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3c2sc2cc5ccccc5cc32)n2c3ccc(C56CC7CC(CC(C7)C5)C6)cc3c3cc(C56CC7CC(CC(C7)C5)C6)cc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine?

The InChIKey is XISQKNGWEDXFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H70BN3S/c1-76(2,3)56-23-25-68(62(35-56)53-15-7-4-8-16-53)81-70-40-61(80(59-19-9-5-10-20-59)60-21-11-6-12-22-60)39-64-66-38-58(78-44-50-30-51(45-78)32-52(31-50)46-78)37-65-63-36-57(77-41-47-27-48(42-77)29-49(28-47)43-77)24-26-69(63)82(74(65)66)79(72(64)70)73-67-33-54-17-13-14-18-55(54)34-71(67)83-75(73)81/h4-26,33-40,47-52H,27-32,41-46H2,1-3H3.

What are the key properties of 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine?

6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine has a molecular weight of 1092.32 g/mol, XLogP of 19.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(1-adamantyl)-19-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-21-thia-2,19-diaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.022,31.024,29.013,34]tetratriaconta-3(8),4,6,9(34),10,12,14(33),15,17,20(32),22,24,26,28,30-pentadecaen-16-amine is sourced from PubChem (CID 174131234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).