4-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

C79H90BN3S — CID 164842276

About 4-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 164842276) has the molecular formula C79H90BN3S and a molecular weight of 1124.49 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 164842276
• Molecular Formula: C79H90BN3S
• Molecular Weight: 1124.49 g/mol
• Exact Mass: 1123.69
• IUPAC Name: 4-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: CC(C)(C)c1ccc(N(c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4C2=C(N3c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)c2cccc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C79H90BN3S/c1-71(2,3)47-28-30-49(31-29-47)81(62-26-23-25-53-52-24-19-20-27-65(52)84-69(53)62)51-43-63-67-64(44-51)83-68-60(78(17)34-21-22-35-79(78,83)18)40-48(72(4,5)6)41-61(68)80(67)66-54-45-58-59(76(13,14)39-38-75(58,11)12)46-56(54)77(15,16)70(66)82(63)50-32-33-55-57(42-50)74(9,10)37-36-73(55,7)8/h19-20,23-33,40-46H,21-22,34-39H2,1-18H3
• InChIKey: CQHWNBVTTNWTOY-UHFFFAOYSA-N
• XLogP: 20.88
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.49
LogP ≤ 5	20.88
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-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 164842276) is 4-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 CC(C)(C)c1ccc(N(c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4C2=C(N3c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)c3cc4c(cc32)C(C)(C)CCC4(C)C)c2cccc3c2sc2ccccc23)cc1.

What is the InChIKey of 4-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 CQHWNBVTTNWTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H90BN3S/c1-71(2,3)47-28-30-49(31-29-47)81(62-26-23-25-53-52-24-19-20-27-65(52)84-69(53)62)51-43-63-67-64(44-51)83-68-60(78(17)34-21-22-35-79(78,83)18)40-48(72(4,5)6)41-61(68)80(67)66-54-45-58-59(76(13,14)39-38-75(58,11)12)46-56(54)77(15,16)70(66)82(63)50-32-33-55-57(42-50)74(9,10)37-36-73(55,7)8/h19-20,23-33,40-46H,21-22,34-39H2,1-18H3.

What are the key properties of 4-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 1124.49 g/mol, XLogP of 20.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzothiophen-4-yl-7,12,21,21,25,25,28,28-octamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 164842276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).