N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

C74H76BN3O2 — CID 167374069

About N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (PubChem CID 167374069) has the molecular formula C74H76BN3O2 and a molecular weight of 1050.25 g/mol. Its IUPAC name is N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 167374069
• Molecular Formula: C74H76BN3O2
• Molecular Weight: 1050.25 g/mol
• Exact Mass: 1049.60
• IUPAC Name: N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c2oc2ccccc25)c2cc5c(cc2B4c2oc4cc6c(cc4c2N3c2ccc(C(C)(C)C)cc2)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C74H76BN3O2/c1-69(2,3)45-27-31-48(32-28-45)76(47-21-16-15-17-22-47)50-39-61-65-62(40-50)78(59-25-20-24-52-51-23-18-19-26-63(51)79-67(52)59)60-43-56-55(72(9,10)36-37-73(56,11)12)42-58(60)75(65)68-66(77(61)49-33-29-46(30-34-49)70(4,5)6)53-41-54-57(44-64(53)80-68)74(13,14)38-35-71(54,7)8/h15-34,39-44H,35-38H2,1-14H3
• InChIKey: YAAAZLIJZDZAKM-UHFFFAOYSA-N
• XLogP: 19.18
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.25
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (CID 167374069) is N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5c2oc2ccccc25)c2cc5c(cc2B4c2oc4cc6c(cc4c2N3c2ccc(C(C)(C)C)cc2)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The InChIKey is YAAAZLIJZDZAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76BN3O2/c1-69(2,3)45-27-31-48(32-28-45)76(47-21-16-15-17-22-47)50-39-61-65-62(40-50)78(59-25-20-24-52-51-23-18-19-26-63(51)79-67(52)59)60-43-56-55(72(9,10)36-37-73(56,11)12)42-58(60)75(65)68-66(77(61)49-33-29-46(30-34-49)70(4,5)6)53-41-54-57(44-64(53)80-68)74(13,14)38-35-71(54,7)8/h15-34,39-44H,35-38H2,1-14H3.

What are the key properties of N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine has a molecular weight of 1050.25 g/mol, XLogP of 19.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,18-bis(4-tert-butylphenyl)-12-dibenzofuran-4-yl-5,5,8,8,23,23,26,26-octamethyl-N-phenyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 167374069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).