benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene

C68H129N7O6S — CID 157137600

IUPACbenzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene
SMILESCC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CNC(C)C.CNC(C)C.CNC(C)C.CNC(C)C.CNC(C)C.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C6H6.C5H5N.5C5H10O.C4H5N.5C4H11N.C4H4O.C4H4S/c2*1-2-4-6-5-3-1;5*1-4(2)5(3)6;1-2-4-5-3-1;5*1-4(2)5-3;2*1-2-4-5-3-1/h1-6H;1-5H;5*4H,1-3H3;1-5H;5*4-5H,1-3H3;2*1-4H
InChIKeyAJUPBTPSFKUZQO-UHFFFAOYSA-N
MW1172.89 g/mol
LogP16.04
Rot. Bonds10

About benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene

benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene (PubChem CID 157137600) has the molecular formula C68H129N7O6S and a molecular weight of 1172.89 g/mol. Its IUPAC name is benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene.

Molecular Properties

Compound Namebenzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene
PubChem CID157137600
Molecular FormulaC68H129N7O6S
Molecular Weight1172.89 g/mol
Exact Mass1171.97
IUPAC Namebenzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene
SMILESCC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CNC(C)C.CNC(C)C.CNC(C)C.CNC(C)C.CNC(C)C.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C6H6.C5H5N.5C5H10O.C4H5N.5C4H11N.C4H4O.C4H4S/c2*1-2-4-6-5-3-1;5*1-4(2)5(3)6;1-2-4-5-3-1;5*1-4(2)5-3;2*1-2-4-5-3-1/h1-6H;1-5H;5*4H,1-3H3;1-5H;5*4-5H,1-3H3;2*1-4H
InChIKeyAJUPBTPSFKUZQO-UHFFFAOYSA-N
XLogP16.04
TPSA187.32 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001172.89
LogP ≤ 516.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Related Compounds

5-(furan-2-yl)-1-phenyl-2-pyridin-2-yl-4-(1H-pyrrol-2-yl)-6-thiophen-2-yl-2H-pyrimidine
CID 141053177
2-[3-(furan-2-yl)-4-(1H-pyrrol-2-yl)-2-thiophen-2-yl-2H-pyran-5-yl]pyridine
CID 141066194
tris(N-tert-butylacetamide);N-tert-butylbut-3-enamide;N-tert-butyl-2-(methylamino)propanamide;N-tert-butyl-2-phenylacetamide;ethane;furan;methane;pyridine;thiophene
CID 157059359
1-cyclopenta-1,4-dien-1-yl-N-methylmethanamine;1-ethylpiperidine;1-(furan-2-yl)-N-methylmethanamine;methane;N-methylbenzenesulfonamide;N-methylcyclopenta-1,4-diene-1-sulfonamide;1-methylpyrrole;2-methylthiophene;3-methylthiophene
CID 157080291
tris(N-tert-butylacetamide);N-tert-butyl-2-phenylacetamide;ethane;furan;pyridine;thiophene
CID 157219697
ethane;furan;pyridine;1H-pyrrole;thiophene
CID 157248269
bis(2,3-di(propan-2-yl)furan);3,4-di(propan-2-yl)furan;bis(2,3-di(propan-2-yl)-1H-pyrrole);bis(2,3-di(propan-2-yl)thiophene);3,4-di(propan-2-yl)thiophene;ethane
CID 157371707
1-Methyl-2-propan-2-ylpyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;2-propan-2-ylthiophene
CID 157392525
3-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)thiophene;ethane;2-methylbutane;2-methylpropylbenzene;2-(2-methylpropyl)furan;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;2-(2-methylpropyl)thiophene;oxolane
CID 157396888
furan;tetrakis(2-methylbutane);1H-pyrazole;pyridine;thiophene;vanadium
CID 157496456
Ethane;furan;pyridine;thiophene
CID 157568253
3-(2,2-dimethylpropyl)furan;3-(2,2-dimethylpropyl)-1H-pyrrole;3-(2,2-dimethylpropyl)thiophene;ethane;2-methylpropylbenzene;2-(2-methylpropyl)furan;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;2-(2-methylpropyl)thiophene
CID 157611398

Frequently Asked Questions

What is the IUPAC name of benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene?
The IUPAC name of benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene (CID 157137600) is benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene.
What is the SMILES notation for benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene?
The canonical SMILES for benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene is CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CC(=O)C(C)C.CNC(C)C.CNC(C)C.CNC(C)C.CNC(C)C.CNC(C)C.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene?
The InChIKey is AJUPBTPSFKUZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.5C5H10O.C4H5N.5C4H11N.C4H4O.C4H4S/c2*1-2-4-6-5-3-1;5*1-4(2)5(3)6;1-2-4-5-3-1;5*1-4(2)5-3;2*1-2-4-5-3-1/h1-6H;1-5H;5*4H,1-3H3;1-5H;5*4-5H,1-3H3;2*1-4H.
What are the key properties of benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene?
benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene has a molecular weight of 1172.89 g/mol, XLogP of 16.04, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;furan;pentakis(3-methylbutan-2-one);pentakis(N-methylpropan-2-amine);pyridine;1H-pyrrole;thiophene is sourced from PubChem (CID 157137600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).