1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane

C42H76N4 — CID 161003247

IUPAC1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane
SMILESC.C.CC(C)c1c[nH]c(C(C)C)c1.CC(C)c1cc[nH]c1C(C)C.CC(C)c1ccc(C(C)C)[nH]1.CC(C)c1cccn1C(C)C
InChIInChI=1S/4C10H17N.2CH4/c1-7(2)9-5-10(8(3)4)11-6-9;1-8(2)10-6-5-7-11(10)9(3)4;1-7(2)9-5-6-11-10(9)8(3)4;1-7(2)9-5-6-10(11-9)8(3)4;;/h5-8,11H,1-4H3;5-9H,1-4H3;2*5-8,11H,1-4H3;2*1H4
InChIKeyTWDYMZVRPYDCNY-UHFFFAOYSA-N
MW637.10 g/mol
LogP14.25
Rot. Bonds8

About 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane

1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane (PubChem CID 161003247) has the molecular formula C42H76N4 and a molecular weight of 637.10 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane.

Molecular Properties

Compound Name1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane
PubChem CID161003247
Molecular FormulaC42H76N4
Molecular Weight637.10 g/mol
Exact Mass636.61
IUPAC Name1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane
SMILESC.C.CC(C)c1c[nH]c(C(C)C)c1.CC(C)c1cc[nH]c1C(C)C.CC(C)c1ccc(C(C)C)[nH]1.CC(C)c1cccn1C(C)C
InChIInChI=1S/4C10H17N.2CH4/c1-7(2)9-5-10(8(3)4)11-6-9;1-8(2)10-6-5-7-11(10)9(3)4;1-7(2)9-5-6-11-10(9)8(3)4;1-7(2)9-5-6-10(11-9)8(3)4;;/h5-8,11H,1-4H3;5-9H,1-4H3;2*5-8,11H,1-4H3;2*1H4
InChIKeyTWDYMZVRPYDCNY-UHFFFAOYSA-N
XLogP14.25
TPSA52.30 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.10
LogP ≤ 514.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane?
The IUPAC name of 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane (CID 161003247) is 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane.
What is the SMILES notation for 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane?
The canonical SMILES for 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane is C.C.CC(C)c1c[nH]c(C(C)C)c1.CC(C)c1cc[nH]c1C(C)C.CC(C)c1ccc(C(C)C)[nH]1.CC(C)c1cccn1C(C)C.
What is the InChIKey of 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane?
The InChIKey is TWDYMZVRPYDCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H17N.2CH4/c1-7(2)9-5-10(8(3)4)11-6-9;1-8(2)10-6-5-7-11(10)9(3)4;1-7(2)9-5-6-11-10(9)8(3)4;1-7(2)9-5-6-10(11-9)8(3)4;;/h5-8,11H,1-4H3;5-9H,1-4H3;2*5-8,11H,1-4H3;2*1H4.
What are the key properties of 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane?
1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane has a molecular weight of 637.10 g/mol, XLogP of 14.25, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)pyrrole;2,3-di(propan-2-yl)-1H-pyrrole;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;methane is sourced from PubChem (CID 161003247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).