5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene

C106H100B3N10S+3 — CID 161180969

About 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene

5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene (PubChem CID 161180969) has the molecular formula C106H100B3N10S+3 and a molecular weight of 1578.54 g/mol. Its IUPAC name is 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene.

Molecular Properties

• Compound Name: 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene
• PubChem CID: 161180969
• Molecular Formula: C106H100B3N10S+3
• Molecular Weight: 1578.54 g/mol
• Exact Mass: 1577.81
• IUPAC Name: 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene
• SMILES: Cc1cccc2c1B1c3c(cccc3Cc3cc4sc5nc6c(C(C)(C)C)cc[n+](C)c6n5c4c(C)c31)C2.Cc1cccc2c1B1c3c(cncc3Cc3cc4c5ccccc5n(-c5cc(C(C)(C)C)cc[n+]5C)c4c(C)c31)C2.Cc1cccc2c1B1c3c(ncnc3Cc3cc4c5ccccc5n(-c5cc(C(C)(C)C)cc[n+]5C)c4c(C)c31)C2
• InChI: InChI=1S/C37H35BN3.C36H34BN4.C33H31BN3S/c1-22-10-9-11-24-16-26-20-39-21-27-17-25-18-30-29-12-7-8-13-31(29)41(32-19-28(37(3,4)5)14-15-40(32)6)36(30)23(2)34(25)38(33(22)24)35(26)27;1-21-10-9-11-23-17-28-34-29(39-20-38-28)18-24-16-27-26-12-7-8-13-30(26)41(35(27)22(2)33(24)37(34)32(21)23)31-19-25(36(3,4)5)14-15-40(31)6;1-18-9-7-10-20-15-21-11-8-12-22-16-23-17-25-30(19(2)27(23)34(26(18)20)28(21)22)37-31-29(35-32(37)38-25)24(33(3,4)5)13-14-36(31)6/h7-15,18-21H,16-17H2,1-6H3;7-16,19-20H,17-18H2,1-6H3;7-14,17H,15-16H2,1-6H3/q3*+1
• InChIKey: XWMOQPCAQSYCCG-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 77.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1578.54
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene?

The IUPAC name of 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene (CID 161180969) is 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene.

What is the SMILES notation for 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene?

The canonical SMILES for 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene is Cc1cccc2c1B1c3c(cccc3Cc3cc4sc5nc6c(C(C)(C)C)cc[n+](C)c6n5c4c(C)c31)C2.Cc1cccc2c1B1c3c(cncc3Cc3cc4c5ccccc5n(-c5cc(C(C)(C)C)cc[n+]5C)c4c(C)c31)C2.Cc1cccc2c1B1c3c(ncnc3Cc3cc4c5ccccc5n(-c5cc(C(C)(C)C)cc[n+]5C)c4c(C)c31)C2.

What is the InChIKey of 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene?

The InChIKey is XWMOQPCAQSYCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35BN3.C36H34BN4.C33H31BN3S/c1-22-10-9-11-24-16-26-20-39-21-27-17-25-18-30-29-12-7-8-13-31(29)41(32-19-28(37(3,4)5)14-15-40(32)6)36(30)23(2)34(25)38(33(22)24)35(26)27;1-21-10-9-11-23-17-28-34-29(39-20-38-28)18-24-16-27-26-12-7-8-13-30(26)41(35(27)22(2)33(24)37(34)32(21)23)31-19-25(36(3,4)5)14-15-40(31)6;1-18-9-7-10-20-15-21-11-8-12-22-16-23-17-25-30(19(2)27(23)34(26(18)20)28(21)22)37-31-29(35-32(37)38-25)24(33(3,4)5)13-14-36(31)6/h7-15,18-21H,16-17H2,1-6H3;7-16,19-20H,17-18H2,1-6H3;7-14,17H,15-16H2,1-6H3/q3*+1.

What are the key properties of 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene?

5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene has a molecular weight of 1578.54 g/mol, XLogP of 14.64, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene;5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,17,19-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22,24,26-dodecaene;10-tert-butyl-3,7,29-trimethyl-14-thia-5,12-diaza-7-azonia-1-boraoctacyclo[17.11.1.02,17.04,15.05,13.06,11.023,31.025,30]hentriaconta-2,4(15),6,8,10,12,16,19,21,23(31),25,27,29-tridecaene is sourced from PubChem (CID 161180969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).