6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

C59H63BN3S+ — CID 177263751

About 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (PubChem CID 177263751) has the molecular formula C59H63BN3S+ and a molecular weight of 857.05 g/mol. Its IUPAC name is 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
• PubChem CID: 177263751
• Molecular Formula: C59H63BN3S+
• Molecular Weight: 857.05 g/mol
• Exact Mass: 856.48
• IUPAC Name: 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
• SMILES: Cc1ccccc1-c1cc(-c2cc3c4c(c2)N2c5ccc(C(C)(C)C)cc5Sc5cc(C(C)(C)C)cc(c52)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc[n+]1C
• InChI: InChI=1S/C59H63BN3S/c1-36-17-15-16-18-44(36)49-29-37(27-28-61(49)14)38-30-50-54-51(31-38)63-48-26-22-41(58(8,9)10)34-52(48)64-53-35-42(59(11,12)13)33-46(55(53)63)60(54)45-32-40(57(5,6)7)21-25-47(45)62(50)43-23-19-39(20-24-43)56(2,3)4/h15-35H,1-14H3/q+1
• InChIKey: GROAWNSMMXJBRW-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 10.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.05
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The IUPAC name of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (CID 177263751) is 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

What is the SMILES notation for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The canonical SMILES for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is Cc1ccccc1-c1cc(-c2cc3c4c(c2)N2c5ccc(C(C)(C)C)cc5Sc5cc(C(C)(C)C)cc(c52)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc[n+]1C.

What is the InChIKey of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The InChIKey is GROAWNSMMXJBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63BN3S/c1-36-17-15-16-18-44(36)49-29-37(27-28-61(49)14)38-30-50-54-51(31-38)63-48-26-22-41(58(8,9)10)34-52(48)64-53-35-42(59(11,12)13)33-46(55(53)63)60(54)45-32-40(57(5,6)7)21-25-47(45)62(50)43-23-19-39(20-24-43)56(2,3)4/h15-35H,1-14H3/q+1.

What are the key properties of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene has a molecular weight of 857.05 g/mol, XLogP of 13.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-[1-methyl-2-(2-methylphenyl)pyridin-1-ium-4-yl]-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 177263751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).