2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C39H27N2O+ — CID 169077077

IUPAC2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c12
InChIInChI=1S/C39H27N2O/c1-25-20-21-29-36-33(40-2)23-22-32(38(36)42-37(29)35(25)34-19-11-12-24-41(34)3)39(26-13-5-4-6-14-26)30-17-9-7-15-27(30)28-16-8-10-18-31(28)39/h4-24H,1,3H3/q+1
InChIKeyXXDZIZSGFMXCDU-UHFFFAOYSA-N
MW539.66 g/mol
LogP9.30
Rot. Bonds3

About 2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 169077077) has the molecular formula C39H27N2O+ and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID169077077
Molecular FormulaC39H27N2O+
Molecular Weight539.66 g/mol
Exact Mass539.21
IUPAC Name2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c12
InChIInChI=1S/C39H27N2O/c1-25-20-21-29-36-33(40-2)23-22-32(38(36)42-37(29)35(25)34-19-11-12-24-41(34)3)39(26-13-5-4-6-14-26)30-17-9-7-15-27(30)28-16-8-10-18-31(28)39/h4-24H,1,3H3/q+1
InChIKeyXXDZIZSGFMXCDU-UHFFFAOYSA-N
XLogP9.30
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
1-methyl-2-(6,14,14-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)pyridin-1-ium
CID 155648798
6,20,20-trimethyl-7-(1-methylpyridin-1-ium-2-yl)-9-oxa-11-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14,16,18-nonaene
CID 154007172
1-methyl-2-[2-methyl-7,7-di(propan-2-yl)fluoreno[4,3-b][1]benzofuran-1-yl]pyridin-1-ium
CID 155648896
2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154616078
4-isocyano-7-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-[1]benzofuro[2,3-b]pyridine
CID 166043468
4-[3-(2-isocyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043378
2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615938
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420

Frequently Asked Questions

What is the IUPAC name of 2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 169077077) is 2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [C-]#[N+]c1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c12.
What is the InChIKey of 2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is XXDZIZSGFMXCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N2O/c1-25-20-21-29-36-33(40-2)23-22-32(38(36)42-37(29)35(25)34-19-11-12-24-41(34)3)39(26-13-5-4-6-14-26)30-17-9-7-15-27(30)28-16-8-10-18-31(28)39/h4-24H,1,3H3/q+1.
What are the key properties of 2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 539.66 g/mol, XLogP of 9.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-isocyano-3-methyl-6-(9-phenylfluoren-9-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 169077077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).