16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

C43H29BN3+ — CID 177263867

About 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (PubChem CID 177263867) has the molecular formula C43H29BN3+ and a molecular weight of 598.54 g/mol. Its IUPAC name is 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• PubChem CID: 177263867
• Molecular Formula: C43H29BN3+
• Molecular Weight: 598.54 g/mol
• Exact Mass: 598.24
• IUPAC Name: 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• SMILES: Cc1ccccc1-c1ccc(-c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cccc4c5ccccc5n-3c24)c[n+]1C
• InChI: InChI=1S/C43H29BN3/c1-26-11-3-4-12-29(26)36-22-21-27(25-45(36)2)28-23-39-41-40(24-28)47-38-20-8-6-14-31(38)33-16-10-18-35(43(33)47)44(41)34-17-9-15-32-30-13-5-7-19-37(30)46(39)42(32)34/h3-25H,1-2H3/q+1
• InChIKey: KFAZVSKDNXHASH-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 13.74 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The IUPAC name of 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (CID 177263867) is 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

What is the SMILES notation for 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The canonical SMILES for 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is Cc1ccccc1-c1ccc(-c2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cccc4c5ccccc5n-3c24)c[n+]1C.

What is the InChIKey of 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The InChIKey is KFAZVSKDNXHASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BN3/c1-26-11-3-4-12-29(26)36-22-21-27(25-45(36)2)28-23-39-41-40(24-28)47-38-20-8-6-14-31(38)33-16-10-18-35(43(33)47)44(41)34-17-9-15-32-30-13-5-7-19-37(30)46(39)42(32)34/h3-25H,1-2H3/q+1.

What are the key properties of 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene has a molecular weight of 598.54 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is sourced from PubChem (CID 177263867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).