2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium

C108H96N12O4+4 — CID 158362953

IUPAC2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium
SMILESCc1c(C)c(C#N)c2c(oc3ccccc32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C.Cc1cc2c(oc3cccc(C#N)c32)c(-c2c3ccc(C(C)C)cc3nc[n+]2C)c1C.[C-]#[N+]c1ccc2c(c1)oc1c(-c3c4ccc(C(C)C)cc4nc[n+]3C)c(C)c(C)cc12.[C-]#[N+]c1ccc2oc3c(-c4c5ccc(C(C)C)cc5nc[n+]4C)c(C)c(C)cc3c2c1
InChIInChI=1S/4C27H24N3O/c1-15(2)18-7-9-21-23(12-18)29-14-30(6)26(21)25-17(4)16(3)11-22-20-10-8-19(28-5)13-24(20)31-27(22)25;1-15(2)18-7-9-20-23(12-18)29-14-30(6)26(20)25-17(4)16(3)11-22-21-13-19(28-5)8-10-24(21)31-27(22)25;1-15(2)18-9-10-20-22(12-18)29-14-30(5)26(20)24-17(4)16(3)11-21-25-19(13-28)7-6-8-23(25)31-27(21)24;1-15(2)18-10-11-19-22(12-18)29-14-30(5)26(19)24-17(4)16(3)21(13-28)25-20-8-6-7-9-23(20)31-27(24)25/h2*7-15H,1-4,6H3;2*6-12,14-15H,1-5H3/q4*+1
InChIKeyQRTABESWJAVNBS-UHFFFAOYSA-N
MW1626.04 g/mol
LogP26.31
Rot. Bonds8

About 2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium

2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium (PubChem CID 158362953) has the molecular formula C108H96N12O4+4 and a molecular weight of 1626.04 g/mol. Its IUPAC name is 2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium.

Molecular Properties

Compound Name2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium
PubChem CID158362953
Molecular FormulaC108H96N12O4+4
Molecular Weight1626.04 g/mol
Exact Mass1624.77
IUPAC Name2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium
SMILESCc1c(C)c(C#N)c2c(oc3ccccc32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C.Cc1cc2c(oc3cccc(C#N)c32)c(-c2c3ccc(C(C)C)cc3nc[n+]2C)c1C.[C-]#[N+]c1ccc2c(c1)oc1c(-c3c4ccc(C(C)C)cc4nc[n+]3C)c(C)c(C)cc12.[C-]#[N+]c1ccc2oc3c(-c4c5ccc(C(C)C)cc5nc[n+]4C)c(C)c(C)cc3c2c1
InChIInChI=1S/4C27H24N3O/c1-15(2)18-7-9-21-23(12-18)29-14-30(6)26(21)25-17(4)16(3)11-22-20-10-8-19(28-5)13-24(20)31-27(22)25;1-15(2)18-7-9-20-23(12-18)29-14-30(6)26(20)25-17(4)16(3)11-22-21-13-19(28-5)8-10-24(21)31-27(22)25;1-15(2)18-9-10-20-22(12-18)29-14-30(5)26(20)24-17(4)16(3)11-21-25-19(13-28)7-6-8-23(25)31-27(21)24;1-15(2)18-10-11-19-22(12-18)29-14-30(5)26(19)24-17(4)16(3)21(13-28)25-20-8-6-7-9-23(20)31-27(24)25/h2*7-15H,1-4,6H3;2*6-12,14-15H,1-5H3/q4*+1
InChIKeyQRTABESWJAVNBS-UHFFFAOYSA-N
XLogP26.31
TPSA175.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001626.04
LogP ≤ 526.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium with MolForge

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Related Compounds

7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile
CID 170251676
6-(5-deuterio-1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-1-carbonitrile;5-deuterio-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;5-deuterio-2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;5-deuterio-2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
CID 163780357
1-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 140828026
1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyldibenzofuran-4-carbonitrile;9-(1,4-dimethylpyridin-1-ium-2-yl)-8-methyldibenzofuran-1-carbonitrile;2-(6-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(7-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;2-(8-isocyano-3-methyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 161349091
1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 153464775
4,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(4-fluoro-7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(4-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;6-fluoro-8-methyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile;2-(7-isocyano-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 157093255
2-(4-isocyano-2-methyl-8-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615143
6-[6-deuterio-4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
CID 164777929
[1-(2,3-dimethyldibenzofuran-4-yl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155638317
[2-(2,3-dimethyldibenzofuran-4-yl)-1-methyl-6-propan-2-ylquinolin-1-ium-4-yl]-trimethylsilane
CID 164808000
2-(2,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-3,9-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,4-dimethylpyridin-1-ium;2-(6-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(7-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 157245103
2-methyl-3-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170250647

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium?
The IUPAC name of 2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium (CID 158362953) is 2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium.
What is the SMILES notation for 2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium?
The canonical SMILES for 2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium is Cc1c(C)c(C#N)c2c(oc3ccccc32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C.Cc1cc2c(oc3cccc(C#N)c32)c(-c2c3ccc(C(C)C)cc3nc[n+]2C)c1C.[C-]#[N+]c1ccc2c(c1)oc1c(-c3c4ccc(C(C)C)cc4nc[n+]3C)c(C)c(C)cc12.[C-]#[N+]c1ccc2oc3c(-c4c5ccc(C(C)C)cc5nc[n+]4C)c(C)c(C)cc3c2c1.
What is the InChIKey of 2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium?
The InChIKey is QRTABESWJAVNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C27H24N3O/c1-15(2)18-7-9-21-23(12-18)29-14-30(6)26(21)25-17(4)16(3)11-22-20-10-8-19(28-5)13-24(20)31-27(22)25;1-15(2)18-7-9-20-23(12-18)29-14-30(6)26(20)25-17(4)16(3)11-22-21-13-19(28-5)8-10-24(21)31-27(22)25;1-15(2)18-9-10-20-22(12-18)29-14-30(5)26(20)24-17(4)16(3)11-21-25-19(13-28)7-6-8-23(25)31-27(21)24;1-15(2)18-10-11-19-22(12-18)29-14-30(5)26(19)24-17(4)16(3)21(13-28)25-20-8-6-7-9-23(20)31-27(24)25/h2*7-15H,1-4,6H3;2*6-12,14-15H,1-5H3/q4*+1.
What are the key properties of 2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium?
2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium has a molecular weight of 1626.04 g/mol, XLogP of 26.31, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;7,8-dimethyl-6-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)dibenzofuran-1-carbonitrile;4-(7-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(8-isocyano-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium is sourced from PubChem (CID 158362953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).