18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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

C71H74BN3O — CID 167392342

About 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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

18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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 167392342) has the molecular formula C71H74BN3O and a molecular weight of 996.20 g/mol. Its IUPAC name is 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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: 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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: 167392342
• Molecular Formula: C71H74BN3O
• Molecular Weight: 996.20 g/mol
• Exact Mass: 995.59
• IUPAC Name: 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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: Cc1cc2c3c(c1)N(c1cccc4c1oc1cc(C(C)(C)C)ccc14)c1cc(N(c4ccccc4C)c4ccccc4C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C71H74BN3O/c1-43-36-62-65-63(37-43)75(59-25-19-22-50-49-29-26-46(67(4,5)6)38-64(49)76-66(50)59)60-40-48(73(57-23-17-15-20-44(57)2)58-24-18-16-21-45(58)3)28-31-55(60)72(65)56-41-53-54(71(13,14)35-34-70(53,11)12)42-61(56)74(62)47-27-30-51-52(39-47)69(9,10)33-32-68(51,7)8/h15-31,36-42H,32-35H2,1-14H3
• InChIKey: OYELEPWSHOGEMI-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.20
LogP ≤ 5	18.06
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 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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 167392342) is 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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 Cc1cc2c3c(c1)N(c1cccc4c1oc1cc(C(C)(C)C)ccc14)c1cc(N(c4ccccc4C)c4ccccc4C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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 OYELEPWSHOGEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H74BN3O/c1-43-36-62-65-63(37-43)75(59-25-19-22-50-49-29-26-46(67(4,5)6)38-64(49)76-66(50)59)60-40-48(73(57-23-17-15-20-44(57)2)58-24-18-16-21-45(58)3)28-31-55(60)72(65)56-41-53-54(71(13,14)35-34-70(53,11)12)42-61(56)74(62)47-27-30-51-52(39-47)69(9,10)33-32-68(51,7)8/h15-31,36-42H,32-35H2,1-14H3.

What are the key properties of 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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?

18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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 996.20 g/mol, XLogP of 18.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(7-tert-butyldibenzofuran-4-yl)-5,5,8,8,15-pentamethyl-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 167392342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).