benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane

C39H89N3 — CID 159127711

IUPACbenzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane
SMILESC.C.C.C.C.C.C.C.C1=CCC=C1.CCC.CCC.CCC.CCC.CCc1nc(C)nc(CC)n1.c1ccccc1
InChIInChI=1S/C8H13N3.C6H6.C5H6.4C3H8.8CH4/c1-4-7-9-6(3)10-8(5-2)11-7;1-2-4-6-5-3-1;1-2-4-5-3-1;4*1-3-2;;;;;;;;/h4-5H2,1-3H3;1-6H;1-4H,5H2;4*3H2,1-2H3;8*1H4
InChIKeyKGMKWNZGRHLUIM-UHFFFAOYSA-N
MW600.16 g/mol
LogP15.25
Rot. Bonds2

About benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane

benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane (PubChem CID 159127711) has the molecular formula C39H89N3 and a molecular weight of 600.16 g/mol. Its IUPAC name is benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane.

Molecular Properties

Compound Namebenzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane
PubChem CID159127711
Molecular FormulaC39H89N3
Molecular Weight600.16 g/mol
Exact Mass599.71
IUPAC Namebenzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane
SMILESC.C.C.C.C.C.C.C.C1=CCC=C1.CCC.CCC.CCC.CCC.CCc1nc(C)nc(CC)n1.c1ccccc1
InChIInChI=1S/C8H13N3.C6H6.C5H6.4C3H8.8CH4/c1-4-7-9-6(3)10-8(5-2)11-7;1-2-4-6-5-3-1;1-2-4-5-3-1;4*1-3-2;;;;;;;;/h4-5H2,1-3H3;1-6H;1-4H,5H2;4*3H2,1-2H3;8*1H4
InChIKeyKGMKWNZGRHLUIM-UHFFFAOYSA-N
XLogP15.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.16
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane?
The IUPAC name of benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane (CID 159127711) is benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane.
What is the SMILES notation for benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane?
The canonical SMILES for benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane is C.C.C.C.C.C.C.C.C1=CCC=C1.CCC.CCC.CCC.CCC.CCc1nc(C)nc(CC)n1.c1ccccc1.
What is the InChIKey of benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane?
The InChIKey is KGMKWNZGRHLUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3.C6H6.C5H6.4C3H8.8CH4/c1-4-7-9-6(3)10-8(5-2)11-7;1-2-4-6-5-3-1;1-2-4-5-3-1;4*1-3-2;;;;;;;;/h4-5H2,1-3H3;1-6H;1-4H,5H2;4*3H2,1-2H3;8*1H4.
What are the key properties of benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane?
benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane has a molecular weight of 600.16 g/mol, XLogP of 15.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclopenta-1,3-diene;2,4-diethyl-6-methyl-1,3,5-triazine;methane;propane is sourced from PubChem (CID 159127711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).