15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine

C74H80BN3O — CID 167392615

About 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine

15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine (PubChem CID 167392615) has the molecular formula C74H80BN3O and a molecular weight of 1038.29 g/mol. Its IUPAC name is 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
• PubChem CID: 167392615
• Molecular Formula: C74H80BN3O
• Molecular Weight: 1038.29 g/mol
• Exact Mass: 1037.64
• IUPAC Name: 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
• SMILES: Cc1ccccc1N(c1ccc2c(c1)N(c1ccc3c(c1)oc1cc(C(C)(C)C)ccc13)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C)c1ccccc1C
• InChI: InChI=1S/C74H80BN3O/c1-45-21-17-19-23-60(45)76(61-24-20-18-22-46(61)2)50-28-32-58-62(41-50)78(51-26-30-53-52-29-25-47(69(3,4)5)39-66(52)79-67(53)42-51)65-38-48(70(6,7)8)37-64-68(65)75(58)59-43-56-57(74(15,16)36-35-73(56,13)14)44-63(59)77(64)49-27-31-54-55(40-49)72(11,12)34-33-71(54,9)10/h17-32,37-44H,33-36H2,1-16H3
• InChIKey: KDAFNRQIYALUAX-UHFFFAOYSA-N
• XLogP: 19.05
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.29
LogP ≤ 5	19.05
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 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The IUPAC name of 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine (CID 167392615) is 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The canonical SMILES for 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine is Cc1ccccc1N(c1ccc2c(c1)N(c1ccc3c(c1)oc1cc(C(C)(C)C)ccc13)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C)c1ccccc1C.

What is the InChIKey of 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The InChIKey is KDAFNRQIYALUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H80BN3O/c1-45-21-17-19-23-60(45)76(61-24-20-18-22-46(61)2)50-28-32-58-62(41-50)78(51-26-30-53-52-29-25-47(69(3,4)5)39-66(52)79-67(53)42-51)65-38-48(70(6,7)8)37-64-68(65)75(58)59-43-56-57(74(15,16)36-35-73(56,13)14)44-63(59)77(64)49-27-31-54-55(40-49)72(11,12)34-33-71(54,9)10/h17-32,37-44H,33-36H2,1-16H3.

What are the key properties of 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine has a molecular weight of 1038.29 g/mol, XLogP of 19.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-(7-tert-butyldibenzofuran-3-yl)-5,5,8,8-tetramethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 167392615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).