20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene

C56H56BN2S2+ — CID 174091580

About 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene

20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene (PubChem CID 174091580) has the molecular formula C56H56BN2S2+ and a molecular weight of 832.02 g/mol. Its IUPAC name is 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene
• PubChem CID: 174091580
• Molecular Formula: C56H56BN2S2+
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.40
• IUPAC Name: 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)C(C)(C)CCC4(C)C)c1c(sc4cc(C(C)(C)C)ccc14)B3[n+]1c(-c3ccc(C(C)(C)C)cc3)sc3cccc-2c31
• InChI: InChI=1S/C56H56BN2S2/c1-33-28-41-38-18-15-19-46-49(38)59(52(61-46)35-20-22-36(23-21-35)53(2,3)4)57-48(41)45(29-33)58(50-39-25-24-37(54(5,6)7)30-47(39)60-51(50)57)44-32-43-42(55(8,9)26-27-56(43,10)11)31-40(44)34-16-13-12-14-17-34/h12-25,28-32H,26-27H2,1-11H3/q+1
• InChIKey: QBBHKFQOOYLQRQ-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene?

The IUPAC name of 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene (CID 174091580) is 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene.

What is the SMILES notation for 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene?

The canonical SMILES for 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)C(C)(C)CCC4(C)C)c1c(sc4cc(C(C)(C)C)ccc14)B3[n+]1c(-c3ccc(C(C)(C)C)cc3)sc3cccc-2c31.

What is the InChIKey of 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene?

The InChIKey is QBBHKFQOOYLQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56BN2S2/c1-33-28-41-38-18-15-19-46-49(38)59(52(61-46)35-20-22-36(23-21-35)53(2,3)4)57-48(41)45(29-33)58(50-39-25-24-37(54(5,6)7)30-47(39)60-51(50)57)44-32-43-42(55(8,9)26-27-56(43,10)11)31-40(44)34-16-13-12-14-17-34/h12-25,28-32H,26-27H2,1-11H3/q+1.

What are the key properties of 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene?

20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene has a molecular weight of 832.02 g/mol, XLogP of 14.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-tert-butyl-3-(4-tert-butylphenyl)-12-methyl-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-4,23-dithia-15-aza-2-azonia-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-2,5,7,9(26),10(25),11,13,16(24),17(22),18,20-undecaene is sourced from PubChem (CID 174091580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).