8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine

C73H80BN3 — CID 167394148

About 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine

8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine (PubChem CID 167394148) has the molecular formula C73H80BN3 and a molecular weight of 1010.28 g/mol. Its IUPAC name is 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine.

Molecular Properties

• Compound Name: 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine
• PubChem CID: 167394148
• Molecular Formula: C73H80BN3
• Molecular Weight: 1010.28 g/mol
• Exact Mass: 1009.64
• IUPAC Name: 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1cc(N(c3ccccc3)c3ccccc3)ccc1N2c1cc(C(C)(C)C)ccc1C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C73H80BN3/c1-46-37-65-67-66(38-46)77(63-41-50(69(6,7)8)29-27-47(63)2)62-34-31-53(75(51-23-19-17-20-24-51)52-25-21-18-22-26-52)42-59(62)74(67)60-43-57-58(73(15,16)45-72(57,13)14)44-64(60)76(65)61-33-30-49(68(3,4)5)40-54(61)48-28-32-55-56(39-48)71(11,12)36-35-70(55,9)10/h17-34,37-44H,35-36,45H2,1-16H3
• InChIKey: HCAHSGXVGABLQT-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.28
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine?

The IUPAC name of 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine (CID 167394148) is 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine.

What is the SMILES notation for 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine?

The canonical SMILES for 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1cc(N(c3ccccc3)c3ccccc3)ccc1N2c1cc(C(C)(C)C)ccc1C)C(C)(C)CC4(C)C.

What is the InChIKey of 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine?

The InChIKey is HCAHSGXVGABLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H80BN3/c1-46-37-65-67-66(38-46)77(63-41-50(69(6,7)8)29-27-47(63)2)62-34-31-53(75(51-23-19-17-20-24-51)52-25-21-18-22-26-52)42-59(62)74(67)60-43-57-58(73(15,16)45-72(57,13)14)44-64(60)76(65)61-33-30-49(68(3,4)5)40-54(61)48-28-32-55-56(39-48)71(11,12)36-35-70(55,9)10/h17-34,37-44H,35-36,45H2,1-16H3.

What are the key properties of 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine?

8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine has a molecular weight of 1010.28 g/mol, XLogP of 18.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-tert-butyl-2-methylphenyl)-14-[4-tert-butyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-11,18,18,20,20-pentamethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-4-amine is sourced from PubChem (CID 167394148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).