pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene

C51H87N3OS — CID 158602789

IUPACpentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cn1ccc2ccccc21.c1cc[nH]c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C9H9N.C5H5N.5C5H12.C4H5N.C4H4O.C4H4S/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-6-5-3-1;5*1-5(2,3)4;3*1-2-4-5-3-1/h2-7H,1H3;1-5H;5*1-4H3;1-5H;2*1-4H
InChIKeyHVVSUTYXEBXFTM-UHFFFAOYSA-N
MW790.34 g/mol
LogP17.56
Rot. Bonds

About pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene

pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene (PubChem CID 158602789) has the molecular formula C51H87N3OS and a molecular weight of 790.34 g/mol. Its IUPAC name is pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene.

Molecular Properties

Compound Namepentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene
PubChem CID158602789
Molecular FormulaC51H87N3OS
Molecular Weight790.34 g/mol
Exact Mass789.66
IUPAC Namepentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cn1ccc2ccccc21.c1cc[nH]c1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C9H9N.C5H5N.5C5H12.C4H5N.C4H4O.C4H4S/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-6-5-3-1;5*1-5(2,3)4;3*1-2-4-5-3-1/h2-7H,1H3;1-5H;5*1-4H3;1-5H;2*1-4H
InChIKeyHVVSUTYXEBXFTM-UHFFFAOYSA-N
XLogP17.56
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.34
LogP ≤ 517.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

acetonitrile;bromomethane;butan-2-one;pentadecakis(tert-butylbenzene);bis(3,3-dimethylbutylbenzene);3,3-dimethylbut-1-ynylbenzene;[(E)-5,5-dimethylhex-3-enyl]benzene;pentakis(2,2-dimethylpropane);ethane;fluoromethane;furan;methane;methoxymethane;1-methylindole;propane;propan-2-one;prop-1-ene;pyridine;1H-pyrrole;thiophene;toluene;1,1,1-trifluoroethane
CID 157481177
3-(5-fluoro-1H-indol-3-yl)-1-(furan-3-ylmethyl)-2-oxothieno[2,3-b][1,4]thiazine-6-carboxamide
CID 176235142
N-(5-fluoro-1H-indol-3-yl)-1-(furan-3-ylmethyl)-2-oxothieno[2,3-b][1,4]thiazine-6-carboxamide
CID 176235270
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111354494
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111788593
(2Z)-3-(2-furyl)-N-(2-indol-3-ylethyl)-2-(2-thienylcarbonylamino)prop-2-enamid e
CID 1593404
N-(furan-2-ylmethyl)-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4882423
N-[(1E)-1-(furan-2-yl)-3-{[2-(1H-indol-3-yl)ethyl]amino}-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 5732948
(2-Furan-3-yl-thieno[3,2-b]pyridin-7-yl)-(2-methyl-1H-indol-5-yl)-amine
CID 18382869
[4-(furan-2-yl)piperazin-1-yl]-(3-thiophen-2-yl-1H-indol-4-yl)methanone
CID 22727384
[4-(furan-2-yl)piperazin-1-yl]-(3-thiophen-2-yl-1H-indol-5-yl)methanone
CID 22727406
1-benzofuran;1-benzothiophene;1H-indole
CID 67462302

Frequently Asked Questions

What is the IUPAC name of pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene?
The IUPAC name of pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene (CID 158602789) is pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene.
What is the SMILES notation for pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene?
The canonical SMILES for pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.Cn1ccc2ccccc21.c1cc[nH]c1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene?
The InChIKey is HVVSUTYXEBXFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C5H5N.5C5H12.C4H5N.C4H4O.C4H4S/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-6-5-3-1;5*1-5(2,3)4;3*1-2-4-5-3-1/h2-7H,1H3;1-5H;5*1-4H3;1-5H;2*1-4H.
What are the key properties of pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene?
pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene has a molecular weight of 790.34 g/mol, XLogP of 17.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2,2-dimethylpropane);furan;1-methylindole;pyridine;1H-pyrrole;thiophene is sourced from PubChem (CID 158602789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).