N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(21),22-nonaen-5-amine

C72H76BN3O — CID 167391830

About N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(21),22-nonaen-5-amine

N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(21),22-nonaen-5-amine (PubChem CID 167391830) 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-2-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(24),10,12,15,17(21),22-nonaen-5-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(21),22-nonaen-5-amine
• PubChem CID: 167391830
• Molecular Formula: C72H76BN3O
• Molecular Weight: 1010.23 g/mol
• Exact Mass: 1009.61
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(21),22-nonaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc2oc3ccccc3c2c1)C(C)(C)CC4(C)C
• InChI: InChI=1S/C72H76BN3O/c1-44-36-62-66-63(37-44)76(50-28-31-54-55(39-50)70(10,11)35-34-69(54,8)9)61-42-57-56(71(12,13)43-72(57,14)15)41-59(61)73(66)58-32-29-51(40-60(58)75(62)49-30-33-65-53(38-49)52-18-16-17-19-64(52)77-65)74(47-24-20-45(21-25-47)67(2,3)4)48-26-22-46(23-27-48)68(5,6)7/h16-33,36-42H,34-35,43H2,1-15H3
• InChIKey: WMNFEDZPSUVVNU-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-2-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(24),10,12,15,17(21),22-nonaen-5-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(21),22-nonaen-5-amine (CID 167391830) is N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(21),22-nonaen-5-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(21),22-nonaen-5-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(21),22-nonaen-5-amine is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc2oc3ccccc3c2c1)C(C)(C)CC4(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(21),22-nonaen-5-amine?

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

What are the key properties of N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(21),22-nonaen-5-amine?

N,N-bis(4-tert-butylphenyl)-8-dibenzofuran-2-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(24),10,12,15,17(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-2-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(24),10,12,15,17(21),22-nonaen-5-amine is sourced from PubChem (CID 167391830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).