N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine

C73H72BN3O — CID 167394994

About N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine

N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine (PubChem CID 167394994) has the molecular formula C73H72BN3O and a molecular weight of 1018.21 g/mol. Its IUPAC name is N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine.

Molecular Properties

• Compound Name: N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine
• PubChem CID: 167394994
• Molecular Formula: C73H72BN3O
• Molecular Weight: 1018.21 g/mol
• Exact Mass: 1017.58
• IUPAC Name: N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)c1ccccc1C4(C)C
• InChI: InChI=1S/C73H72BN3O/c1-45-40-64-67-65(41-45)77(61-24-19-21-54-53-20-15-18-25-66(53)78-68(54)61)63-44-58-57(72(11,12)55-22-16-17-23-56(55)73(58,13)14)43-60(63)74(67)59-39-38-52(42-62(59)76(64)51-36-30-48(31-37-51)71(8,9)10)75(49-32-26-46(27-33-49)69(2,3)4)50-34-28-47(29-35-50)70(5,6)7/h15-44H,1-14H3
• InChIKey: ULSZETBUJOZOMN-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.21
LogP ≤ 5	18.30
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,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine?

The IUPAC name of N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine (CID 167394994) is N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine.

What is the SMILES notation for N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine?

The canonical SMILES for N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine?

The InChIKey is ULSZETBUJOZOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H72BN3O/c1-45-40-64-67-65(41-45)77(61-24-19-21-54-53-20-15-18-25-66(53)78-68(54)61)63-44-58-57(72(11,12)55-22-16-17-23-56(55)73(58,13)14)43-60(63)74(67)59-39-38-52(42-62(59)76(64)51-36-30-48(31-37-51)71(8,9)10)75(49-32-26-46(27-33-49)69(2,3)4)50-34-28-47(29-35-50)70(5,6)7/h15-44H,1-14H3.

What are the key properties of N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine?

N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine has a molecular weight of 1018.21 g/mol, XLogP of 18.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,22-tris(4-tert-butylphenyl)-16-dibenzofuran-4-yl-5,5,12,12,19-pentamethyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaen-25-amine is sourced from PubChem (CID 167394994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).