5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene

C52H43BN4O — CID 167404929

About 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene

5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene (PubChem CID 167404929) has the molecular formula C52H43BN4O and a molecular weight of 750.76 g/mol. Its IUPAC name is 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene.

Molecular Properties

• Compound Name: 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene
• PubChem CID: 167404929
• Molecular Formula: C52H43BN4O
• Molecular Weight: 750.76 g/mol
• Exact Mass: 750.35
• IUPAC Name: 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene
• SMILES: Cc1cccc(C)c1-c1nc2c3oc4ccc(C(C)(C)C)cc4c3cc3c2n1-c1cccc2c1B3c1cc(C(C)(C)C)cc3nc(-c4cccc5ccccc45)n-2c13
• InChI: InChI=1S/C52H43BN4O/c1-28-14-11-15-29(2)43(28)50-55-45-47-38(27-36-35-24-31(51(3,4)5)22-23-42(35)58-48(36)45)53-37-25-32(52(6,7)8)26-39-46(37)56(40-20-13-21-41(44(40)53)57(47)50)49(54-39)34-19-12-17-30-16-9-10-18-33(30)34/h9-27H,1-8H3
• InChIKey: DIFQKNYZCXUBKI-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.76
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene?

The IUPAC name of 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene (CID 167404929) is 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene.

What is the SMILES notation for 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene?

The canonical SMILES for 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene is Cc1cccc(C)c1-c1nc2c3oc4ccc(C(C)(C)C)cc4c3cc3c2n1-c1cccc2c1B3c1cc(C(C)(C)C)cc3nc(-c4cccc5ccccc45)n-2c13.

What is the InChIKey of 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene?

The InChIKey is DIFQKNYZCXUBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43BN4O/c1-28-14-11-15-29(2)43(28)50-55-45-47-38(27-36-35-24-31(51(3,4)5)22-23-42(35)58-48(36)45)53-37-25-32(52(6,7)8)26-39-46(37)56(40-20-13-21-41(44(40)53)57(47)50)49(54-39)34-19-12-17-30-16-9-10-18-33(30)34/h9-27H,1-8H3.

What are the key properties of 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene?

5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene has a molecular weight of 750.76 g/mol, XLogP of 11.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,25-ditert-butyl-17-(2,6-dimethylphenyl)-9-naphthalen-1-yl-21-oxa-8,10,16,18-tetraza-2-boranonacyclo[14.13.1.12,11.13,7.019,30.020,28.022,27.010,32.015,31]dotriaconta-1(29),3,5,7(32),8,11(31),12,14,17,19(30),20(28),22(27),23,25-tetradecaene is sourced from PubChem (CID 167404929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).