4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene

C217H223N14OS2+ — CID 162019041

IUPAC4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.CC(C)(C)c1ccc2c3ccccc3c3ccccc3c2c1.CC(C)(C)c1ccc2ccc3ccc(-c4ccccc4)nc3c2n1.CC(C)(C)c1ccc2ccc3cccnc3c2n1.CC(C)(C)c1cccc(-c2cccc3c2sc2ccccc23)c1.CC(C)(C)c1cccc(-c2ccccn2)n1.CC(C)(C)c1cccc2c1oc1ccccc12.CC(C)(C)c1cccc2c1sc1ccccc12.CC(C)(C)c1nc(-c2ccccc2)c2ccccc2n1.CC(C)(C)c1nc2ccccc2n1-c1ccccc1.CC1(C)c2ccccc2N(C(C)(C)C)c2ccccc21.CCc1[nH]c2ccccc2[n+]1C(C)(C)C
InChIInChI=1S/C22H20N2.C22H21N.C22H20S.C22H20.C19H23N.C18H18N2.C17H18N2.C16H16N2.C16H16O.C16H16S.C14H16N2.C13H18N2/c1-22(2,3)19-14-12-17-10-9-16-11-13-18(15-7-5-4-6-8-15)23-20(16)21(17)24-19;1-22(2,3)16-13-14-21-19(15-16)18-11-7-8-12-20(18)23(21)17-9-5-4-6-10-17;1-22(2,3)16-9-6-8-15(14-16)17-11-7-12-19-18-10-4-5-13-20(18)23-21(17)19;1-22(2,3)15-12-13-20-18-10-5-4-8-16(18)17-9-6-7-11-19(17)21(20)14-15;1-18(2,3)20-16-12-8-6-10-14(16)19(4,5)15-11-7-9-13-17(15)20;1-18(2,3)17-19-15-12-8-7-11-14(15)16(20-17)13-9-5-4-6-10-13;1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13;1-16(2,3)13-9-8-12-7-6-11-5-4-10-17-14(11)15(12)18-13;2*1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)17-15(12)13;1-14(2,3)13-9-6-8-12(16-13)11-7-4-5-10-15-11;1-5-12-14-10-8-6-7-9-11(10)15(12)13(2,3)4/h4-14H,1-3H3;4-15H,1-3H3;4-14H,1-3H3;4-14H,1-3H3;6-13H,1-5H3;4-12H,1-3H3;4-12H,1-3H3;4-10H,1-3H3;2*4-10H,1-3H3;4-10H,1-3H3;6-9H,5H2,1-4H3/p+1
InChIKeyOYYPBRAAEGGICX-UHFFFAOYSA-O
MW3107.40 g/mol
LogP60.00
Rot. Bonds7

About 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene

4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene (PubChem CID 162019041) has the molecular formula C217H223N14OS2+ and a molecular weight of 3107.40 g/mol. Its IUPAC name is 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene.

Molecular Properties

Compound Name4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene
PubChem CID162019041
Molecular FormulaC217H223N14OS2+
Molecular Weight3107.40 g/mol
Exact Mass3104.73
IUPAC Name4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.CC(C)(C)c1ccc2c3ccccc3c3ccccc3c2c1.CC(C)(C)c1ccc2ccc3ccc(-c4ccccc4)nc3c2n1.CC(C)(C)c1ccc2ccc3cccnc3c2n1.CC(C)(C)c1cccc(-c2cccc3c2sc2ccccc23)c1.CC(C)(C)c1cccc(-c2ccccn2)n1.CC(C)(C)c1cccc2c1oc1ccccc12.CC(C)(C)c1cccc2c1sc1ccccc12.CC(C)(C)c1nc(-c2ccccc2)c2ccccc2n1.CC(C)(C)c1nc2ccccc2n1-c1ccccc1.CC1(C)c2ccccc2N(C(C)(C)C)c2ccccc21.CCc1[nH]c2ccccc2[n+]1C(C)(C)C
InChIInChI=1S/C22H20N2.C22H21N.C22H20S.C22H20.C19H23N.C18H18N2.C17H18N2.C16H16N2.C16H16O.C16H16S.C14H16N2.C13H18N2/c1-22(2,3)19-14-12-17-10-9-16-11-13-18(15-7-5-4-6-8-15)23-20(16)21(17)24-19;1-22(2,3)16-13-14-21-19(15-16)18-11-7-8-12-20(18)23(21)17-9-5-4-6-10-17;1-22(2,3)16-9-6-8-15(14-16)17-11-7-12-19-18-10-4-5-13-20(18)23-21(17)19;1-22(2,3)15-12-13-20-18-10-5-4-8-16(18)17-9-6-7-11-19(17)21(20)14-15;1-18(2,3)20-16-12-8-6-10-14(16)19(4,5)15-11-7-9-13-17(15)20;1-18(2,3)17-19-15-12-8-7-11-14(15)16(20-17)13-9-5-4-6-10-13;1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13;1-16(2,3)13-9-8-12-7-6-11-5-4-10-17-14(11)15(12)18-13;2*1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)17-15(12)13;1-14(2,3)13-9-6-8-12(16-13)11-7-4-5-10-15-11;1-5-12-14-10-8-6-7-9-11(10)15(12)13(2,3)4/h4-14H,1-3H3;4-15H,1-3H3;4-14H,1-3H3;4-14H,1-3H3;6-13H,1-5H3;4-12H,1-3H3;4-12H,1-3H3;4-10H,1-3H3;2*4-10H,1-3H3;4-10H,1-3H3;6-9H,5H2,1-4H3/p+1
InChIKeyOYYPBRAAEGGICX-UHFFFAOYSA-O
XLogP60.00
TPSA161.92 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms234
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003107.40
LogP ≤ 560.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene?
The IUPAC name of 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene (CID 162019041) is 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene.
What is the SMILES notation for 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene?
The canonical SMILES for 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.CC(C)(C)c1ccc2c3ccccc3c3ccccc3c2c1.CC(C)(C)c1ccc2ccc3ccc(-c4ccccc4)nc3c2n1.CC(C)(C)c1ccc2ccc3cccnc3c2n1.CC(C)(C)c1cccc(-c2cccc3c2sc2ccccc23)c1.CC(C)(C)c1cccc(-c2ccccn2)n1.CC(C)(C)c1cccc2c1oc1ccccc12.CC(C)(C)c1cccc2c1sc1ccccc12.CC(C)(C)c1nc(-c2ccccc2)c2ccccc2n1.CC(C)(C)c1nc2ccccc2n1-c1ccccc1.CC1(C)c2ccccc2N(C(C)(C)C)c2ccccc21.CCc1[nH]c2ccccc2[n+]1C(C)(C)C.
What is the InChIKey of 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene?
The InChIKey is OYYPBRAAEGGICX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N2.C22H21N.C22H20S.C22H20.C19H23N.C18H18N2.C17H18N2.C16H16N2.C16H16O.C16H16S.C14H16N2.C13H18N2/c1-22(2,3)19-14-12-17-10-9-16-11-13-18(15-7-5-4-6-8-15)23-20(16)21(17)24-19;1-22(2,3)16-13-14-21-19(15-16)18-11-7-8-12-20(18)23(21)17-9-5-4-6-10-17;1-22(2,3)16-9-6-8-15(14-16)17-11-7-12-19-18-10-4-5-13-20(18)23-21(17)19;1-22(2,3)15-12-13-20-18-10-5-4-8-16(18)17-9-6-7-11-19(17)21(20)14-15;1-18(2,3)20-16-12-8-6-10-14(16)19(4,5)15-11-7-9-13-17(15)20;1-18(2,3)17-19-15-12-8-7-11-14(15)16(20-17)13-9-5-4-6-10-13;1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13;1-16(2,3)13-9-8-12-7-6-11-5-4-10-17-14(11)15(12)18-13;2*1-16(2,3)13-9-6-8-12-11-7-4-5-10-14(11)17-15(12)13;1-14(2,3)13-9-6-8-12(16-13)11-7-4-5-10-15-11;1-5-12-14-10-8-6-7-9-11(10)15(12)13(2,3)4/h4-14H,1-3H3;4-15H,1-3H3;4-14H,1-3H3;4-14H,1-3H3;6-13H,1-5H3;4-12H,1-3H3;4-12H,1-3H3;4-10H,1-3H3;2*4-10H,1-3H3;4-10H,1-3H3;6-9H,5H2,1-4H3/p+1.
What are the key properties of 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene?
4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene has a molecular weight of 3107.40 g/mol, XLogP of 60.00, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyldibenzofuran;4-tert-butyldibenzothiophene;10-tert-butyl-9,9-dimethylacridine;3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium;2-tert-butyl-1,10-phenanthroline;2-tert-butyl-1-phenylbenzimidazole;3-tert-butyl-9-phenylcarbazole;4-(3-tert-butylphenyl)dibenzothiophene;2-tert-butyl-9-phenyl-1,10-phenanthroline;2-tert-butyl-4-phenylquinazoline;2-tert-butyl-6-pyridin-2-ylpyridine;2-tert-butyltriphenylene is sourced from PubChem (CID 162019041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).