benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine

C71H138N6O2 — CID 159489045

IUPACbenzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine
SMILESC.C.C1CCOC1.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1=NCC=C1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)c1ccncn1.c1ccccc1.c1ccncc1.c1ccoc1
InChIInChI=1S/2C8H17N.C7H10N2.C7H11N.C6H6.C5H5N.C4H8O.C4H4O.4C4H10.2C2H6.2CH4/c2*1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-9-7;1-6(2)7-4-3-5-8-7;2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;4*1-4(2)3;2*1-2;;/h2*8H,3-7H2,1-2H3;3-6H,1-2H3;3-4,6H,5H2,1-2H3;1-6H;1-5H;1-4H2;1-4H;4*4H,1-3H3;2*1-2H3;2*1H4
InChIKeyLXYJOKOBORNGMT-UHFFFAOYSA-N
MW1107.92 g/mol
LogP21.83
Rot. Bonds4

About benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine

benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine (PubChem CID 159489045) has the molecular formula C71H138N6O2 and a molecular weight of 1107.92 g/mol. Its IUPAC name is benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine.

Molecular Properties

Compound Namebenzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine
PubChem CID159489045
Molecular FormulaC71H138N6O2
Molecular Weight1107.92 g/mol
Exact Mass1107.09
IUPAC Namebenzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine
SMILESC.C.C1CCOC1.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1=NCC=C1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)c1ccncn1.c1ccccc1.c1ccncc1.c1ccoc1
InChIInChI=1S/2C8H17N.C7H10N2.C7H11N.C6H6.C5H5N.C4H8O.C4H4O.4C4H10.2C2H6.2CH4/c2*1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-9-7;1-6(2)7-4-3-5-8-7;2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;4*1-4(2)3;2*1-2;;/h2*8H,3-7H2,1-2H3;3-6H,1-2H3;3-4,6H,5H2,1-2H3;1-6H;1-5H;1-4H2;1-4H;4*4H,1-3H3;2*1-2H3;2*1H4
InChIKeyLXYJOKOBORNGMT-UHFFFAOYSA-N
XLogP21.83
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.92
LogP ≤ 521.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine?
The IUPAC name of benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine (CID 159489045) is benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine.
What is the SMILES notation for benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine?
The canonical SMILES for benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine is C.C.C1CCOC1.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1=NCC=C1.CC(C)N1CCCCC1.CC(C)N1CCCCC1.CC(C)c1ccncn1.c1ccccc1.c1ccncc1.c1ccoc1.
What is the InChIKey of benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine?
The InChIKey is LXYJOKOBORNGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17N.C7H10N2.C7H11N.C6H6.C5H5N.C4H8O.C4H4O.4C4H10.2C2H6.2CH4/c2*1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-9-7;1-6(2)7-4-3-5-8-7;2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;4*1-4(2)3;2*1-2;;/h2*8H,3-7H2,1-2H3;3-6H,1-2H3;3-4,6H,5H2,1-2H3;1-6H;1-5H;1-4H2;1-4H;4*4H,1-3H3;2*1-2H3;2*1H4.
What are the key properties of benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine?
benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine has a molecular weight of 1107.92 g/mol, XLogP of 21.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;furan;methane;tetrakis(2-methylpropane);oxolane;bis(1-propan-2-ylpiperidine);4-propan-2-ylpyrimidine;5-propan-2-yl-2H-pyrrole;pyridine is sourced from PubChem (CID 159489045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).