N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine

C78H76BN3O — CID 174123837

About N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine

N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine (PubChem CID 174123837) has the molecular formula C78H76BN3O and a molecular weight of 1082.30 g/mol. Its IUPAC name is N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine.

Molecular Properties

• Compound Name: N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
• PubChem CID: 174123837
• Molecular Formula: C78H76BN3O
• Molecular Weight: 1082.30 g/mol
• Exact Mass: 1081.61
• IUPAC Name: N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1-2)oc1ccccc14
• InChI: InChI=1S/C78H76BN3O/c1-49-21-20-22-50(2)73(49)52-43-65-63-46-60(80(57-34-27-53(28-35-57)75(3,4)5)58-36-29-54(30-37-58)76(6,7)8)40-42-68(63)82(59-38-31-55(32-39-59)77(9,10)11)79-66-48-72-64(61-25-18-19-26-71(61)83-72)47-69(66)81(70(44-52)74(65)79)67-41-33-56(78(12,13)14)45-62(67)51-23-16-15-17-24-51/h15-48H,1-14H3
• InChIKey: OREQAMWAXINPHW-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.30
LogP ≤ 5	20.90
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,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine?

The IUPAC name of N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine (CID 174123837) is N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine.

What is the SMILES notation for N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine?

The canonical SMILES for N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine is Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1-2)oc1ccccc14.

What is the InChIKey of N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine?

The InChIKey is OREQAMWAXINPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H76BN3O/c1-49-21-20-22-50(2)73(49)52-43-65-63-46-60(80(57-34-27-53(28-35-57)75(3,4)5)58-36-29-54(30-37-58)76(6,7)8)40-42-68(63)82(59-38-31-55(32-39-59)77(9,10)11)79-66-48-72-64(61-25-18-19-26-71(61)83-72)47-69(66)81(70(44-52)74(65)79)67-41-33-56(78(12,13)14)45-62(67)51-23-16-15-17-24-51/h15-48H,1-14H3.

What are the key properties of N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine?

N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine has a molecular weight of 1082.30 g/mol, XLogP of 20.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine is sourced from PubChem (CID 174123837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).