11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane

C85H98N6O2S2 — CID 157229982

IUPAC11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane
SMILESC.C.C.C.C.CC(C)(C)c1ccc2c3ccccc3c3cccnc3c2n1.CC(C)(C)c1ccc2oc3ccccc3c2n1.CC(C)(C)c1ccc2sc3ccccc3c2n1.CC(C)(C)c1nccc2c1oc1ccccc12.CC(C)(C)c1nccc2c1sc1ccccc12
InChIInChI=1S/C20H18N2.2C15H15NO.2C15H15NS.5CH4/c1-20(2,3)17-11-10-16-14-8-5-4-7-13(14)15-9-6-12-21-18(15)19(16)22-17;1-15(2,3)14-13-11(8-9-16-14)10-6-4-5-7-12(10)17-13;1-15(2,3)13-9-8-12-14(16-13)10-6-4-5-7-11(10)17-12;1-15(2,3)14-13-11(8-9-16-14)10-6-4-5-7-12(10)17-13;1-15(2,3)13-9-8-12-14(16-13)10-6-4-5-7-11(10)17-12;;;;;/h4-12H,1-3H3;4*4-9H,1-3H3;5*1H4
InChIKeyATZKABRHUSKPPL-UHFFFAOYSA-N
MW1299.89 g/mol
LogP26.47
Rot. Bonds

About 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane

11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane (PubChem CID 157229982) has the molecular formula C85H98N6O2S2 and a molecular weight of 1299.89 g/mol. Its IUPAC name is 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane.

Molecular Properties

Compound Name11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane
PubChem CID157229982
Molecular FormulaC85H98N6O2S2
Molecular Weight1299.89 g/mol
Exact Mass1298.72
IUPAC Name11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane
SMILESC.C.C.C.C.CC(C)(C)c1ccc2c3ccccc3c3cccnc3c2n1.CC(C)(C)c1ccc2oc3ccccc3c2n1.CC(C)(C)c1ccc2sc3ccccc3c2n1.CC(C)(C)c1nccc2c1oc1ccccc12.CC(C)(C)c1nccc2c1sc1ccccc12
InChIInChI=1S/C20H18N2.2C15H15NO.2C15H15NS.5CH4/c1-20(2,3)17-11-10-16-14-8-5-4-7-13(14)15-9-6-12-21-18(15)19(16)22-17;1-15(2,3)14-13-11(8-9-16-14)10-6-4-5-7-12(10)17-13;1-15(2,3)13-9-8-12-14(16-13)10-6-4-5-7-11(10)17-12;1-15(2,3)14-13-11(8-9-16-14)10-6-4-5-7-12(10)17-13;1-15(2,3)13-9-8-12-14(16-13)10-6-4-5-7-11(10)17-12;;;;;/h4-12H,1-3H3;4*4-9H,1-3H3;5*1H4
InChIKeyATZKABRHUSKPPL-UHFFFAOYSA-N
XLogP26.47
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.89
LogP ≤ 526.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane with MolForge

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Related Compounds

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;pentakis(iridium)
CID 157056649
N,N-bis[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-phenylbenzene-2-id-1-yl]-4,6-dimethylpyrimidin-5-amine;N,N-bis[3-[2-(2,6-dimethylphenyl)thieno[3,2-c]pyridin-4-yl]-5-phenylbenzene-2-id-1-yl]-2,4-dimethylpyridin-3-amine;N-[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-methylbenzene-2-id-1-yl]-N-[3-[2-(4-tert-butylphenyl)furo[2,3-c]pyridin-7-yl]-5-(trifluoromethyl)benzene-2-id-1-yl]-4,6-dimethylpyrimidin-5-amine;N-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]-3-phenyl-N-(2-phenylphenyl)-5-[2-(4-phenylphenyl)furo[3,2-c]pyridin-4-yl]benzene-6-id-1-amine;tetrakis(platinum(2+))
CID 157550492
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);pentakis(iridium);3-(7-methyl-3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-c]pyridine;1-(1-methyl-2H-dibenzofuran-2-id-3-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine;7-(2-methylpropyl)-1-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 163901679
8-[3-([1]Benzothiolo[3,2-b]pyridin-8-yl)carbazol-9-yl]-[1]benzofuro[3,2-b]pyridine
CID 89849992
8-(8-Dibenzothiophen-2-ylpyrido[3,2-b]indol-5-yl)-[1]benzofuro[3,2-b]pyridine
CID 89850005
8-[3-(6-Dibenzothiophen-4-yl-2-pyridinyl)carbazol-9-yl]-[1]benzofuro[3,2-b]pyridine
CID 89850020
8-[3-(8-Dibenzothiophen-2-yldibenzofuran-2-yl)carbazol-9-yl]-[1]benzofuro[3,2-b]pyridine
CID 89850025
8-[3-(1-Dibenzothiophen-2-ylcyclohexyl)carbazol-9-yl]-[1]benzofuro[3,2-b]pyridine
CID 89850031
8-[3-[9-([1]Benzothiolo[3,2-b]pyridin-8-yl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-b]pyridine
CID 89850214
8-[3-[3-[9-[3-([1]Benzothiolo[3,2-b]pyridin-8-yl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 89850228
8-[3-[3-[8-[9-[3-([1]Benzothiolo[3,2-b]pyridin-8-yl)phenyl]carbazol-3-yl]dibenzofuran-2-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 89850231
8-[3-[1-[9-([1]Benzothiolo[3,2-b]pyridin-8-yl)carbazol-3-yl]cyclohexyl]carbazol-9-yl]-[1]benzofuro[3,2-c]pyridine
CID 89850233

Frequently Asked Questions

What is the IUPAC name of 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane?
The IUPAC name of 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane (CID 157229982) is 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane.
What is the SMILES notation for 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane?
The canonical SMILES for 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane is C.C.C.C.C.CC(C)(C)c1ccc2c3ccccc3c3cccnc3c2n1.CC(C)(C)c1ccc2oc3ccccc3c2n1.CC(C)(C)c1ccc2sc3ccccc3c2n1.CC(C)(C)c1nccc2c1oc1ccccc12.CC(C)(C)c1nccc2c1sc1ccccc12.
What is the InChIKey of 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane?
The InChIKey is ATZKABRHUSKPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2.2C15H15NO.2C15H15NS.5CH4/c1-20(2,3)17-11-10-16-14-8-5-4-7-13(14)15-9-6-12-21-18(15)19(16)22-17;1-15(2,3)14-13-11(8-9-16-14)10-6-4-5-7-12(10)17-13;1-15(2,3)13-9-8-12-14(16-13)10-6-4-5-7-11(10)17-12;1-15(2,3)14-13-11(8-9-16-14)10-6-4-5-7-12(10)17-13;1-15(2,3)13-9-8-12-14(16-13)10-6-4-5-7-11(10)17-12;;;;;/h4-12H,1-3H3;4*4-9H,1-3H3;5*1H4.
What are the key properties of 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane?
11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane has a molecular weight of 1299.89 g/mol, XLogP of 26.47, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butylbenzo[f][1,10]phenanthroline;2-tert-butyl-[1]benzofuro[3,2-b]pyridine;1-tert-butyl-[1]benzofuro[2,3-c]pyridine;2-tert-butyl-[1]benzothiolo[3,2-b]pyridine;1-tert-butyl-[1]benzothiolo[2,3-c]pyridine;methane is sourced from PubChem (CID 157229982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).