4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine

C78H92BN3O — CID 164841888

About 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine

4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine (PubChem CID 164841888) has the molecular formula C78H92BN3O and a molecular weight of 1098.43 g/mol. Its IUPAC name is 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine
• PubChem CID: 164841888
• Molecular Formula: C78H92BN3O
• Molecular Weight: 1098.43 g/mol
• Exact Mass: 1097.73
• IUPAC Name: 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine
• SMILES: Cc1cc(C(C)(C)C)ccc1N(c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1c(oc3cc4c(cc13)C(C)(C)CCC4(C)C)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1C
• InChI: InChI=1S/C78H92BN3O/c1-47-38-50(71(3,4)5)28-31-61(47)80(62-32-29-51(39-48(62)2)72(6,7)8)54-43-64-68-65(44-54)82-69-59(77(19)34-24-25-35-78(77,82)20)41-53(74(12,13)14)42-60(69)79(68)67-56-45-57-58(76(17,18)37-36-75(57,15)16)46-66(56)83-70(67)81(64)63-33-30-52(73(9,10)11)40-55(63)49-26-22-21-23-27-49/h21-23,26-33,38-46H,24-25,34-37H2,1-20H3
• InChIKey: URVXWQSDAPPGFP-UHFFFAOYSA-N
• XLogP: 20.08
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.43
LogP ≤ 5	20.08
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 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine?

The IUPAC name of 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine (CID 164841888) is 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine.

What is the SMILES notation for 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine?

The canonical SMILES for 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine is Cc1cc(C(C)(C)C)ccc1N(c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1c(oc3cc4c(cc13)C(C)(C)CCC4(C)C)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(C(C)(C)C)cc1C.

What is the InChIKey of 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine?

The InChIKey is URVXWQSDAPPGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H92BN3O/c1-47-38-50(71(3,4)5)28-31-61(47)80(62-32-29-51(39-48(62)2)72(6,7)8)54-43-64-68-65(44-54)82-69-59(77(19)34-24-25-35-78(77,82)20)41-53(74(12,13)14)42-60(69)79(68)67-56-45-57-58(76(17,18)37-36-75(57,15)16)46-66(56)83-70(67)81(64)63-33-30-52(73(9,10)11)40-55(63)49-26-22-21-23-27-49/h21-23,26-33,38-46H,24-25,34-37H2,1-20H3.

What are the key properties of 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine?

4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine has a molecular weight of 1098.43 g/mol, XLogP of 20.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-7,12,25,25,28,28-hexamethyl-21-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),22,24(29),30-decaen-16-amine is sourced from PubChem (CID 164841888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).