24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene

About 24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene

24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene (PubChem CID 177264185) has the molecular formula C49H33BN3O+ and a molecular weight of 690.64 g/mol. Its IUPAC name is 24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene.

Molecular Properties

Compound Name	24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
PubChem CID	177264185
Molecular Formula	C49H33BN3O+
Molecular Weight	690.64 g/mol
Exact Mass	690.27
IUPAC Name	24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
SMILES	Cc1ccc2c(oc3cc(-c4cc5c6c(c4)-n4c7ccccc7c7cccc(c74)B6c4ccccc4N5c4ccccc4)ccc32)c1-c1cccc[n+]1C
InChI	InChI=1S/C49H33BN3O/c1-30-22-24-37-35-25-23-31(29-45(35)54-49(37)46(30)42-21-10-11-26-51(42)2)32-27-43-47-44(28-32)53-40-19-8-6-15-34(40)36-16-12-18-39(48(36)53)50(47)38-17-7-9-20-41(38)52(43)33-13-4-3-5-14-33/h3-29H,1-2H3/q+1
InChIKey	IMWMZSWLYZMWDU-UHFFFAOYSA-N
XLogP	9.76
TPSA	25.19 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.64
LogP ≤ 5	9.76
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?

The IUPAC name of 24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene (CID 177264185) is 24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene.

What is the SMILES notation for 24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?

The canonical SMILES for 24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene is Cc1ccc2c(oc3cc(-c4cc5c6c(c4)-n4c7ccccc7c7cccc(c74)B6c4ccccc4N5c4ccccc4)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?

The InChIKey is IMWMZSWLYZMWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33BN3O/c1-30-22-24-37-35-25-23-31(29-45(35)54-49(37)46(30)42-21-10-11-26-51(42)2)32-27-43-47-44(28-32)53-40-19-8-6-15-34(40)36-16-12-18-39(48(36)53)50(47)38-17-7-9-20-41(38)52(43)33-13-4-3-5-14-33/h3-29H,1-2H3/q+1.

What are the key properties of 24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene?

24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene has a molecular weight of 690.64 g/mol, XLogP of 9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene is sourced from PubChem (CID 177264185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).