9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole

C35H29N4O+ — CID 171407178

IUPAC9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cncc[n+]4C)c(C)cc(C(C)(C)C)c32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C35H29N4O/c1-21-19-25(35(2,3)4)31-24-15-16-26(36-5)32(33(24)40-34(31)30(21)29-20-37-17-18-38(29)6)39-27-13-9-7-11-22(27)23-12-8-10-14-28(23)39/h7-20H,1-4,6H3/q+1
InChIKeyAISFJHCNWKQGIY-UHFFFAOYSA-N
MW521.64 g/mol
LogP8.73
Rot. Bonds2

About 9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole

9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole (PubChem CID 171407178) has the molecular formula C35H29N4O+ and a molecular weight of 521.64 g/mol. Its IUPAC name is 9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole.

Molecular Properties

Compound Name9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
PubChem CID171407178
Molecular FormulaC35H29N4O+
Molecular Weight521.64 g/mol
Exact Mass521.23
IUPAC Name9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cncc[n+]4C)c(C)cc(C(C)(C)C)c32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C35H29N4O/c1-21-19-25(35(2,3)4)31-24-15-16-26(36-5)32(33(24)40-34(31)30(21)29-20-37-17-18-38(29)6)39-27-13-9-7-11-22(27)23-12-8-10-14-28(23)39/h7-20H,1-4,6H3/q+1
InChIKeyAISFJHCNWKQGIY-UHFFFAOYSA-N
XLogP8.73
TPSA39.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-tert-butyl-7-isocyano-3-methoxy-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 171407246
2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 171407222
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
CID 176823009
2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615167
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420
5-tert-butyl-8-(4-fluoro-1,5-dimethylpyridin-1-ium-2-yl)-2-isocyano-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 171407204
6-isocyano-3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615732
[4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 154615865
4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505742
2-[1-(2,2-dimethylpropyl)-7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 171407234
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148

Frequently Asked Questions

What is the IUPAC name of 9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole?
The IUPAC name of 9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole (CID 171407178) is 9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole.
What is the SMILES notation for 9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole?
The canonical SMILES for 9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole is [C-]#[N+]c1ccc2c(oc3c(-c4cncc[n+]4C)c(C)cc(C(C)(C)C)c32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole?
The InChIKey is AISFJHCNWKQGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N4O/c1-21-19-25(35(2,3)4)31-24-15-16-26(36-5)32(33(24)40-34(31)30(21)29-20-37-17-18-38(29)6)39-27-13-9-7-11-22(27)23-12-8-10-14-28(23)39/h7-20H,1-4,6H3/q+1.
What are the key properties of 9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole?
9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole has a molecular weight of 521.64 g/mol, XLogP of 8.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole is sourced from PubChem (CID 171407178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).