N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine

C83H75BN2 — CID 174017173

About N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine

N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine (PubChem CID 174017173) has the molecular formula C83H75BN2 and a molecular weight of 1111.34 g/mol. Its IUPAC name is N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine
• PubChem CID: 174017173
• Molecular Formula: C83H75BN2
• Molecular Weight: 1111.34 g/mol
• Exact Mass: 1110.60
• IUPAC Name: N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)C2Cc5ccc(C67CC8CC9CC(C6)C98C7)cc5-c5cc(C67CC8CC9CC(C6)C987)cc(c52)B4n2c4ccc(C56CC7CC8CC(C5)C87C6)cc4c4cc(C56CC7CC8CC(C5)C87C6)cc-3c42)cc1
• InChI: InChI=1S/C83H75BN2/c1-3-7-60(8-4-1)85(61-9-5-2-6-10-61)62-30-67-65-15-43-11-12-44(76-32-52-16-48-17-53(33-76)80(48,52)40-76)24-63(43)66-28-47(79-38-58-22-51-23-59(39-79)83(51,58)79)29-71(73(65)66)84-74(67)68(31-62)70-27-46(78-36-56-20-50-21-57(37-78)82(50,56)42-78)26-69-64-25-45(13-14-72(64)86(84)75(69)70)77-34-54-18-49-19-55(35-77)81(49,54)41-77/h1-14,24-31,48-59,65H,15-23,32-42H2
• InChIKey: VOLBYUGVGLGHFQ-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.34
LogP ≤ 5	17.49
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 N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine?

The IUPAC name of N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine (CID 174017173) is N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine.

What is the SMILES notation for N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine?

The canonical SMILES for N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)C2Cc5ccc(C67CC8CC9CC(C6)C98C7)cc5-c5cc(C67CC8CC9CC(C6)C987)cc(c52)B4n2c4ccc(C56CC7CC8CC(C5)C87C6)cc4c4cc(C56CC7CC8CC(C5)C87C6)cc-3c42)cc1.

What is the InChIKey of N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine?

The InChIKey is VOLBYUGVGLGHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H75BN2/c1-3-7-60(8-4-1)85(61-9-5-2-6-10-61)62-30-67-65-15-43-11-12-44(76-32-52-16-48-17-53(33-76)80(48,52)40-76)24-63(43)66-28-47(79-38-58-22-51-23-59(39-79)83(51,58)79)29-71(73(65)66)84-74(67)68(31-62)70-27-46(78-36-56-20-50-21-57(37-78)82(50,56)42-78)26-69-64-25-45(13-14-72(64)86(84)75(69)70)77-34-54-18-49-19-55(35-77)81(49,54)41-77/h1-14,24-31,48-59,65H,15-23,32-42H2.

What are the key properties of N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine?

N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine has a molecular weight of 1111.34 g/mol, XLogP of 17.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-6,11,24-tris(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-29-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-2-aza-1-boranonacyclo[16.13.1.12,9.119,27.03,8.014,32.021,26.013,34.031,33]tetratriaconta-3(8),4,6,9(34),10,12,14(32),15,17,21(26),22,24,27(33),28,30-pentadecaen-16-amine is sourced from PubChem (CID 174017173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).