16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene

C69H69BN4 — CID 170689730

About 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene

16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene (PubChem CID 170689730) has the molecular formula C69H69BN4 and a molecular weight of 965.15 g/mol. Its IUPAC name is 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene.

Molecular Properties

• Compound Name: 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene
• PubChem CID: 170689730
• Molecular Formula: C69H69BN4
• Molecular Weight: 965.15 g/mol
• Exact Mass: 964.56
• IUPAC Name: 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene
• SMILES: Cc1cccc(C)c1-c1nc2cc3c(-c4ccccc4)c(-c4ccccc4)n4c3c(c2n1-c1ccc(C(C)(C)C)cc1)-c1cc(C(C)(C)C)cc2c1B4c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C69H69BN4/c1-42-22-21-23-43(2)58(42)65-71-55-41-53-59(44-24-17-15-18-25-44)62(45-26-19-16-20-27-45)74-63(53)60(64(55)73(65)51-35-30-47(31-36-51)67(6,7)8)52-38-49(69(12,13)14)40-57-61(52)70(74)54-39-48(68(9,10)11)32-37-56(54)72(57)50-33-28-46(29-34-50)66(3,4)5/h15-41H,1-14H3
• InChIKey: FSKUOVAMJVEXLK-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 25.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.15
LogP ≤ 5	17.21
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 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene?

The IUPAC name of 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene (CID 170689730) is 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene.

What is the SMILES notation for 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene?

The canonical SMILES for 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene is Cc1cccc(C)c1-c1nc2cc3c(-c4ccccc4)c(-c4ccccc4)n4c3c(c2n1-c1ccc(C(C)(C)C)cc1)-c1cc(C(C)(C)C)cc2c1B4c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene?

The InChIKey is FSKUOVAMJVEXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H69BN4/c1-42-22-21-23-43(2)58(42)65-71-55-41-53-59(44-24-17-15-18-25-44)62(45-26-19-16-20-27-45)74-63(53)60(64(55)73(65)51-35-30-47(31-36-51)67(6,7)8)52-38-49(69(12,13)14)40-57-61(52)70(74)54-39-48(68(9,10)11)32-37-56(54)72(57)50-33-28-46(29-34-50)66(3,4)5/h15-41H,1-14H3.

What are the key properties of 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene?

16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene has a molecular weight of 965.15 g/mol, XLogP of 17.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene is sourced from PubChem (CID 170689730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).