cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene

C128H257N9OS — CID 158614029

IUPACcyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1
InChIInChI=1S/C5H5N.C5H6.18C5H12.3C4H4N2.2C4H5N.C4H4O.C4H4S/c1-2-4-6-5-3-1;1-2-4-5-3-1;18*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1/h1-5H;1-4H,5H2;18*1-4H3;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H
InChIKeyHXEHACNCQDJSRQ-UHFFFAOYSA-N
MW1970.59 g/mol
LogP45.59
Rot. Bonds

About cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene

cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene (PubChem CID 158614029) has the molecular formula C128H257N9OS and a molecular weight of 1970.59 g/mol. Its IUPAC name is cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene.

Molecular Properties

Compound Namecyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene
PubChem CID158614029
Molecular FormulaC128H257N9OS
Molecular Weight1970.59 g/mol
Exact Mass1969.01
IUPAC Namecyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1
InChIInChI=1S/C5H5N.C5H6.18C5H12.3C4H4N2.2C4H5N.C4H4O.C4H4S/c1-2-4-6-5-3-1;1-2-4-5-3-1;18*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1/h1-5H;1-4H,5H2;18*1-4H3;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H
InChIKeyHXEHACNCQDJSRQ-UHFFFAOYSA-N
XLogP45.59
TPSA128.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001970.59
LogP ≤ 545.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene?
The IUPAC name of cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene (CID 158614029) is cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene.
What is the SMILES notation for cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene?
The canonical SMILES for cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene is C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.
What is the InChIKey of cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene?
The InChIKey is HXEHACNCQDJSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C5H6.18C5H12.3C4H4N2.2C4H5N.C4H4O.C4H4S/c1-2-4-6-5-3-1;1-2-4-5-3-1;18*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1/h1-5H;1-4H,5H2;18*1-4H3;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H.
What are the key properties of cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene?
cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene has a molecular weight of 1970.59 g/mol, XLogP of 45.59, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;octadecakis(2,2-dimethylpropane);furan;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiophene is sourced from PubChem (CID 158614029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).