cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole

C43H75N3OS — CID 158934220

IUPACcumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole
SMILESCC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)c1ccccc1.CC(C)c1noc2ccccc12.c1ccncc1.c1cscn1
InChIInChI=1S/C10H11NO.C9H12.C5H5N.2C4H10.C3H3NS.4C2H6/c1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-8(2)9-6-4-3-5-7-9;1-2-4-6-5-3-1;2*1-4(2)3;1-2-5-3-4-1;4*1-2/h3-7H,1-2H3;3-8H,1-2H3;1-5H;2*4H,1-3H3;1-3H;4*1-2H3
InChIKeyJJLHHJMHAOEWDU-UHFFFAOYSA-N
MW682.16 g/mol
LogP15.42
Rot. Bonds2

About cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole

cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole (PubChem CID 158934220) has the molecular formula C43H75N3OS and a molecular weight of 682.16 g/mol. Its IUPAC name is cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole.

Molecular Properties

Compound Namecumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole
PubChem CID158934220
Molecular FormulaC43H75N3OS
Molecular Weight682.16 g/mol
Exact Mass681.56
IUPAC Namecumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole
SMILESCC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)c1ccccc1.CC(C)c1noc2ccccc12.c1ccncc1.c1cscn1
InChIInChI=1S/C10H11NO.C9H12.C5H5N.2C4H10.C3H3NS.4C2H6/c1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-8(2)9-6-4-3-5-7-9;1-2-4-6-5-3-1;2*1-4(2)3;1-2-5-3-4-1;4*1-2/h3-7H,1-2H3;3-8H,1-2H3;1-5H;2*4H,1-3H3;1-3H;4*1-2H3
InChIKeyJJLHHJMHAOEWDU-UHFFFAOYSA-N
XLogP15.42
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.16
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole?
The IUPAC name of cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole (CID 158934220) is cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole.
What is the SMILES notation for cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole?
The canonical SMILES for cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole is CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)c1ccccc1.CC(C)c1noc2ccccc12.c1ccncc1.c1cscn1.
What is the InChIKey of cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole?
The InChIKey is JJLHHJMHAOEWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C9H12.C5H5N.2C4H10.C3H3NS.4C2H6/c1-7(2)10-8-5-3-4-6-9(8)12-11-10;1-8(2)9-6-4-3-5-7-9;1-2-4-6-5-3-1;2*1-4(2)3;1-2-5-3-4-1;4*1-2/h3-7H,1-2H3;3-8H,1-2H3;1-5H;2*4H,1-3H3;1-3H;4*1-2H3.
What are the key properties of cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole?
cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole has a molecular weight of 682.16 g/mol, XLogP of 15.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;bis(2-methylpropane);3-propan-2-yl-1,2-benzoxazole;pyridine;1,3-thiazole is sourced from PubChem (CID 158934220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).