6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran

C28H23NO — CID 172534769

IUPAC6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran
SMILES[C-]#[N+]c1ccc2c(oc3c(C(C)(C)C)c(C)ccc32)c1-c1ccc2ccccc2c1
InChIInChI=1S/C28H23NO/c1-17-10-13-22-21-14-15-23(29-5)24(26(21)30-27(22)25(17)28(2,3)4)20-12-11-18-8-6-7-9-19(18)16-20/h6-16H,1-4H3
InChIKeyLSRBZZUQZKXNPJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP8.56
Rot. Bonds1

About 6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran

6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran (PubChem CID 172534769) has the molecular formula C28H23NO and a molecular weight of 389.50 g/mol. Its IUPAC name is 6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran.

Molecular Properties

Compound Name6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran
PubChem CID172534769
Molecular FormulaC28H23NO
Molecular Weight389.50 g/mol
Exact Mass389.18
IUPAC Name6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran
SMILES[C-]#[N+]c1ccc2c(oc3c(C(C)(C)C)c(C)ccc32)c1-c1ccc2ccccc2c1
InChIInChI=1S/C28H23NO/c1-17-10-13-22-21-14-15-23(29-5)24(26(21)30-27(22)25(17)28(2,3)4)20-12-11-18-8-6-7-9-19(18)16-20/h6-16H,1-4H3
InChIKeyLSRBZZUQZKXNPJ-UHFFFAOYSA-N
XLogP8.56
TPSA17.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
CID 162505903
4-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine
CID 164849446
6-(4-tert-butyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 167358173
21-tert-butyl-20-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 146820800
2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
CID 163645039
10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran
CID 157443925
[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171723658
8-tert-butyl-7-methyl-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 172534782
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163684194
2-[4-(3-methyldibenzofuran-4-yl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 176757340
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran?
The IUPAC name of 6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran (CID 172534769) is 6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran.
What is the SMILES notation for 6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran?
The canonical SMILES for 6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran is [C-]#[N+]c1ccc2c(oc3c(C(C)(C)C)c(C)ccc32)c1-c1ccc2ccccc2c1.
What is the InChIKey of 6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran?
The InChIKey is LSRBZZUQZKXNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO/c1-17-10-13-22-21-14-15-23(29-5)24(26(21)30-27(22)25(17)28(2,3)4)20-12-11-18-8-6-7-9-19(18)16-20/h6-16H,1-4H3.
What are the key properties of 6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran?
6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran has a molecular weight of 389.50 g/mol, XLogP of 8.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran is sourced from PubChem (CID 172534769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).