8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene

C86H98B2N2 — CID 167378409

About 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene

8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene (PubChem CID 167378409) has the molecular formula C86H98B2N2 and a molecular weight of 1181.37 g/mol. Its IUPAC name is 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene.

Molecular Properties

• Compound Name: 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene
• PubChem CID: 167378409
• Molecular Formula: C86H98B2N2
• Molecular Weight: 1181.37 g/mol
• Exact Mass: 1180.79
• IUPAC Name: 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2cc3c(cc2B4c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)-n2c4ccccc4c4cc(-c5ccc(C(C)(C)C)cc5)cc(c42)B3c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)cc1
• InChI: InChI=1S/C86H98B2N2/c1-79(2,3)55-37-32-51(33-38-55)53-36-41-72-61(42-53)60-29-27-30-67-77(60)90(72)73-50-69-74(49-68(73)87(67)75-63(83(13,14)15)45-57(81(7,8)9)46-64(75)84(16,17)18)89-71-31-26-25-28-59(71)62-43-54(52-34-39-56(40-35-52)80(4,5)6)44-70(78(62)89)88(69)76-65(85(19,20)21)47-58(82(10,11)12)48-66(76)86(22,23)24/h25-50H,1-24H3
• InChIKey: SHGDJRXYSPTHOT-UHFFFAOYSA-N
• XLogP: 19.25
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.37
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene?

The IUPAC name of 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene (CID 167378409) is 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene.

What is the SMILES notation for 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene?

The canonical SMILES for 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene is CC(C)(C)c1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2cc3c(cc2B4c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)-n2c4ccccc4c4cc(-c5ccc(C(C)(C)C)cc5)cc(c42)B3c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)cc1.

What is the InChIKey of 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene?

The InChIKey is SHGDJRXYSPTHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H98B2N2/c1-79(2,3)55-37-32-51(33-38-55)53-36-41-72-61(42-53)60-29-27-30-67-77(60)90(72)73-50-69-74(49-68(73)87(67)75-63(83(13,14)15)45-57(81(7,8)9)46-64(75)84(16,17)18)89-71-31-26-25-28-59(71)62-43-54(52-34-39-56(40-35-52)80(4,5)6)44-70(78(62)89)88(69)76-65(85(19,20)21)47-58(82(10,11)12)48-66(76)86(22,23)24/h25-50H,1-24H3.

What are the key properties of 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene?

8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene has a molecular weight of 1181.37 g/mol, XLogP of 19.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,29-bis(4-tert-butylphenyl)-5,21-bis(2,4,6-tritert-butylphenyl)-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22(33),23,25,27(32),28,30-pentadecaene is sourced from PubChem (CID 167378409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).