benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine

C48H59N3OS — CID 159349690

IUPACbenzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine
SMILESC1CCCC1.C1CCCCC1.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C10H8.C8H9NO.C8H9NS.C6H12.C6H6.C5H5N.C5H10/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-6-5-3-1;1-2-4-5-3-1/h1-8H;2*1-4,9H,5-6H2;1-6H2;1-6H;1-5H;1-5H2
InChIKeyLHEBXIYFNDLCDY-UHFFFAOYSA-N
MW726.09 g/mol
LogP13.59
Rot. Bonds

About benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine

benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine (PubChem CID 159349690) has the molecular formula C48H59N3OS and a molecular weight of 726.09 g/mol. Its IUPAC name is benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine.

Molecular Properties

Compound Namebenzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine
PubChem CID159349690
Molecular FormulaC48H59N3OS
Molecular Weight726.09 g/mol
Exact Mass725.44
IUPAC Namebenzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine
SMILESC1CCCC1.C1CCCCC1.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C10H8.C8H9NO.C8H9NS.C6H12.C6H6.C5H5N.C5H10/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-6-5-3-1;1-2-4-5-3-1/h1-8H;2*1-4,9H,5-6H2;1-6H2;1-6H;1-5H;1-5H2
InChIKeyLHEBXIYFNDLCDY-UHFFFAOYSA-N
XLogP13.59
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.09
LogP ≤ 513.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine?
The IUPAC name of benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine (CID 159349690) is benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine.
What is the SMILES notation for benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine?
The canonical SMILES for benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine is C1CCCC1.C1CCCCC1.c1ccc2c(c1)NCCO2.c1ccc2c(c1)NCCS2.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.
What is the InChIKey of benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine?
The InChIKey is LHEBXIYFNDLCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C8H9NO.C8H9NS.C6H12.C6H6.C5H5N.C5H10/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-6-5-3-1;1-2-4-5-3-1/h1-8H;2*1-4,9H,5-6H2;1-6H2;1-6H;1-5H;1-5H2.
What are the key properties of benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine?
benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine has a molecular weight of 726.09 g/mol, XLogP of 13.59, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexane;cyclopentane;3,4-dihydro-2H-1,4-benzothiazine;3,4-dihydro-2H-1,4-benzoxazine;naphthalene;pyridine is sourced from PubChem (CID 159349690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).