8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C41H43BN4 — CID 174046219

About 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 174046219) has the molecular formula C41H43BN4 and a molecular weight of 602.64 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 174046219
• Molecular Formula: C41H43BN4
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.36
• IUPAC Name: 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: Cc1ccc2c(c1)B1c3ccccc3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3ncnc(c31)N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C41H43BN4/c1-26-13-20-35-33(23-26)42-32-11-9-10-12-34(32)46(29-18-19-30-31(24-29)41(7,8)22-21-40(30,5)6)38-36(42)37(43-25-44-38)45(35)28-16-14-27(15-17-28)39(2,3)4/h9-20,23-25H,21-22H2,1-8H3
• InChIKey: ACXIUNFTKPCKDD-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	8.51
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 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 174046219) is 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is Cc1ccc2c(c1)B1c3ccccc3N(c3ccc4c(c3)C(C)(C)CCC4(C)C)c3ncnc(c31)N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is ACXIUNFTKPCKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43BN4/c1-26-13-20-35-33(23-26)42-32-11-9-10-12-34(32)46(29-18-19-30-31(24-29)41(7,8)22-21-40(30,5)6)38-36(42)37(43-25-44-38)45(35)28-16-14-27(15-17-28)39(2,3)4/h9-20,23-25H,21-22H2,1-8H3.

What are the key properties of 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 602.64 g/mol, XLogP of 8.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butylphenyl)-4-methyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,10,12,14-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 174046219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).