N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine

C72H76BN3O — CID 167390916

About N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine

N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine (PubChem CID 167390916) has the molecular formula C72H76BN3O and a molecular weight of 1010.23 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine
• PubChem CID: 167390916
• Molecular Formula: C72H76BN3O
• Molecular Weight: 1010.23 g/mol
• Exact Mass: 1009.61
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CC3(C)C
• InChI: InChI=1S/C72H76BN3O/c1-44-37-62-65-63(38-44)76(59-21-18-20-52-51-19-16-17-22-64(51)77-66(52)59)60-40-50(74(47-27-23-45(24-28-47)67(2,3)4)48-29-25-46(26-30-48)68(5,6)7)32-34-57(60)73(65)58-41-55-56(72(14,15)43-71(55,12)13)42-61(58)75(62)49-31-33-53-54(39-49)70(10,11)36-35-69(53,8)9/h16-34,37-42H,35-36,43H2,1-15H3
• InChIKey: RPHADFVCBOHFPJ-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.23
LogP ≤ 5	18.35
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 N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine (CID 167390916) is N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CC3(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

The InChIKey is RPHADFVCBOHFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76BN3O/c1-44-37-62-65-63(38-44)76(59-21-18-20-52-51-19-16-17-22-64(51)77-66(52)59)60-40-50(74(47-27-23-45(24-28-47)67(2,3)4)48-29-25-46(26-30-48)68(5,6)7)32-34-57(60)73(65)58-41-55-56(72(14,15)43-71(55,12)13)42-61(58)75(62)49-31-33-53-54(39-49)70(10,11)36-35-69(53,8)9/h16-34,37-42H,35-36,43H2,1-15H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine?

N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine has a molecular weight of 1010.23 g/mol, XLogP of 18.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11,18,18,20,20-pentamethyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaen-5-amine is sourced from PubChem (CID 167390916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).