cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine

C45H79N — CID 162104834

IUPACcumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine
SMILESC1=CCC=C1.C1=Cc2ccccc2C1.CC.CC.CC.CC.CC(C)c1ccccc1.CCC.CCC.CCC.c1ccncc1
InChIInChI=1S/C9H8.C9H12.C5H5N.C5H6.3C3H8.4C2H6/c1-2-5-9-7-3-6-8(9)4-1;1-8(2)9-6-4-3-5-7-9;1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-3-2;4*1-2/h1-6H,7H2;3-8H,1-2H3;1-5H;1-4H,5H2;3*3H2,1-2H3;4*1-2H3
InChIKeyZFJDGNDQRKELQO-UHFFFAOYSA-N
MW634.13 g/mol
LogP16.00
Rot. Bonds1

About cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine

cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine (PubChem CID 162104834) has the molecular formula C45H79N and a molecular weight of 634.13 g/mol. Its IUPAC name is cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine.

Molecular Properties

Compound Namecumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine
PubChem CID162104834
Molecular FormulaC45H79N
Molecular Weight634.13 g/mol
Exact Mass633.62
IUPAC Namecumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine
SMILESC1=CCC=C1.C1=Cc2ccccc2C1.CC.CC.CC.CC.CC(C)c1ccccc1.CCC.CCC.CCC.c1ccncc1
InChIInChI=1S/C9H8.C9H12.C5H5N.C5H6.3C3H8.4C2H6/c1-2-5-9-7-3-6-8(9)4-1;1-8(2)9-6-4-3-5-7-9;1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-3-2;4*1-2/h1-6H,7H2;3-8H,1-2H3;1-5H;1-4H,5H2;3*3H2,1-2H3;4*1-2H3
InChIKeyZFJDGNDQRKELQO-UHFFFAOYSA-N
XLogP16.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.13
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine?
The IUPAC name of cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine (CID 162104834) is cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine.
What is the SMILES notation for cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine?
The canonical SMILES for cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine is C1=CCC=C1.C1=Cc2ccccc2C1.CC.CC.CC.CC.CC(C)c1ccccc1.CCC.CCC.CCC.c1ccncc1.
What is the InChIKey of cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine?
The InChIKey is ZFJDGNDQRKELQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C9H12.C5H5N.C5H6.3C3H8.4C2H6/c1-2-5-9-7-3-6-8(9)4-1;1-8(2)9-6-4-3-5-7-9;1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-3-2;4*1-2/h1-6H,7H2;3-8H,1-2H3;1-5H;1-4H,5H2;3*3H2,1-2H3;4*1-2H3.
What are the key properties of cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine?
cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine has a molecular weight of 634.13 g/mol, XLogP of 16.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;cyclopenta-1,3-diene;ethane;1H-indene;propane;pyridine is sourced from PubChem (CID 162104834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).