2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline

C70H106N2OS — CID 157261515

IUPAC2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1oc2ccccc2c1C(C)(C)C.CC(C)(C)c1sc2ccccc2c1C(C)(C)C.c1ccc2cnccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C16H22O.C16H22S.2C9H7N.4C5H12/c2*1-15(2,3)13-11-9-7-8-10-12(11)17-14(13)16(4,5)6;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;4*1-5(2,3)4/h2*7-10H,1-6H3;2*1-7H;4*1-4H3
InChIKeyAXNDFLMPQGXKTK-UHFFFAOYSA-N
MW1023.70 g/mol
LogP23.20
Rot. Bonds

About 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline

2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline (PubChem CID 157261515) has the molecular formula C70H106N2OS and a molecular weight of 1023.70 g/mol. Its IUPAC name is 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline.

Molecular Properties

Compound Name2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline
PubChem CID157261515
Molecular FormulaC70H106N2OS
Molecular Weight1023.70 g/mol
Exact Mass1022.80
IUPAC Name2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1oc2ccccc2c1C(C)(C)C.CC(C)(C)c1sc2ccccc2c1C(C)(C)C.c1ccc2cnccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C16H22O.C16H22S.2C9H7N.4C5H12/c2*1-15(2,3)13-11-9-7-8-10-12(11)17-14(13)16(4,5)6;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;4*1-5(2,3)4/h2*7-10H,1-6H3;2*1-7H;4*1-4H3
InChIKeyAXNDFLMPQGXKTK-UHFFFAOYSA-N
XLogP23.20
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.70
LogP ≤ 523.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583652
[6-Methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[(2-pyridin-2-yl-4-pyridinyl)methoxy]phenyl]methanone
CID 177656970
N-[3-(9-dibenzofuran-4-ylcarbazol-3-yl)-5-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-fluorophenyl)isoquinolin-6-amine
CID 122666307
3-Dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline
CID 123925014
Benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
CID 157289789
[7-[Bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]dibenzofuran-3-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[7-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[6-[5-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-2-pyridinyl]-3-pyridinyl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]dibenzothiophen-3-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane
CID 157655597
2-bromo-5-methylthiophene;methane;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 157884756
3,7-Bis[bis(4-fluorophenyl)phosphoryl]dibenzofuran;2,7-bis[bis(4-fluorophenyl)phosphoryl]-9-phenylcarbazole;5-bis(4-methylphenyl)phosphoryl-2-[5-bis[4-(trifluoromethyl)phenyl]phosphoryl-2-pyridinyl]pyridine;2-bis[4-(trifluoromethyl)phenyl]phosphoryl-8-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphoryl]dibenzofuran;2-bis[4-(trifluoromethyl)phenyl]phosphoryl-8-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphoryl]dibenzothiophene
CID 159199834
2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 162053041
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500351
2-[4-[18-Cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine
CID 163946605
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline?
The IUPAC name of 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline (CID 157261515) is 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline.
What is the SMILES notation for 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline?
The canonical SMILES for 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1oc2ccccc2c1C(C)(C)C.CC(C)(C)c1sc2ccccc2c1C(C)(C)C.c1ccc2cnccc2c1.c1ccc2ncccc2c1.
What is the InChIKey of 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline?
The InChIKey is AXNDFLMPQGXKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O.C16H22S.2C9H7N.4C5H12/c2*1-15(2,3)13-11-9-7-8-10-12(11)17-14(13)16(4,5)6;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;4*1-5(2,3)4/h2*7-10H,1-6H3;2*1-7H;4*1-4H3.
What are the key properties of 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline?
2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline has a molecular weight of 1023.70 g/mol, XLogP of 23.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;tetrakis(2,2-dimethylpropane);isoquinoline;quinoline is sourced from PubChem (CID 157261515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).