N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine

C72H82BN3O — CID 167372749

About N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine

N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine (PubChem CID 167372749) has the molecular formula C72H82BN3O and a molecular weight of 1016.28 g/mol. Its IUPAC name is N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 167372749
• Molecular Formula: C72H82BN3O
• Molecular Weight: 1016.28 g/mol
• Exact Mass: 1015.66
• IUPAC Name: N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(oc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C72H82BN3O/c1-66(2,3)45-23-29-49(30-24-45)74(48-21-19-18-20-22-48)52-39-60-63-61(40-52)76(51-33-27-47(28-34-51)68(7,8)9)64-53-41-54-57(72(16,17)38-35-69(54,10)11)44-62(53)77-65(64)73(63)58-42-55-56(71(14,15)37-36-70(55,12)13)43-59(58)75(60)50-31-25-46(26-32-50)67(4,5)6/h18-34,39-44H,35-38H2,1-17H3
• InChIKey: TTZBEZDIJKBNNM-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.28
LogP ≤ 5	18.58
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,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine (CID 167372749) is N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(oc5cc6c(cc25)C(C)(C)CCC6(C)C)B4c2cc4c(cc2N3c2ccc(C(C)(C)C)cc2)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The InChIKey is TTZBEZDIJKBNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H82BN3O/c1-66(2,3)45-23-29-49(30-24-45)74(48-21-19-18-20-22-48)52-39-60-63-61(40-52)76(51-33-27-47(28-34-51)68(7,8)9)64-53-41-54-57(72(16,17)38-35-69(54,10)11)44-62(53)77-65(64)73(63)58-42-55-56(71(14,15)37-36-70(55,12)13)43-59(58)75(60)50-31-25-46(26-32-50)67(4,5)6/h18-34,39-44H,35-38H2,1-17H3.

What are the key properties of N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine?

N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine has a molecular weight of 1016.28 g/mol, XLogP of 18.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,12,18-tris(4-tert-butylphenyl)-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(32),14,16,19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 167372749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).