benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole

C164H198N24O8S3 — CID 159351816

IUPACbenzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2oncc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cnc2ccncc2c1.c1cscn1
InChIInChI=1S/2C9H7N.3C8H6N2.2C7H6N2.6C7H5NO.2C7H5NS.C7H6O2.C6H6.3C5H5N.C3H3NS.21CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;6*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7;4*1-2-4-6-5-3-1;1-2-5-3-4-1;;;;;;;;;;;;;;;;;;;;;/h2*1-7H;3*1-6H;2*1-5H,(H,8,9);8*1-5H;1-4H,5H2;1-6H;3*1-5H;1-3H;21*1H4
InChIKeyLHKMHHYCNJWFJK-UHFFFAOYSA-N
MW2729.75 g/mol
LogP48.89
Rot. Bonds

About benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole

benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole (PubChem CID 159351816) has the molecular formula C164H198N24O8S3 and a molecular weight of 2729.75 g/mol. Its IUPAC name is benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole.

Molecular Properties

Compound Namebenzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole
PubChem CID159351816
Molecular FormulaC164H198N24O8S3
Molecular Weight2729.75 g/mol
Exact Mass2727.50
IUPAC Namebenzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2oncc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cnc2ccncc2c1.c1cscn1
InChIInChI=1S/2C9H7N.3C8H6N2.2C7H6N2.6C7H5NO.2C7H5NS.C7H6O2.C6H6.3C5H5N.C3H3NS.21CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;6*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7;4*1-2-4-6-5-3-1;1-2-5-3-4-1;;;;;;;;;;;;;;;;;;;;;/h2*1-7H;3*1-6H;2*1-5H,(H,8,9);8*1-5H;1-4H,5H2;1-6H;3*1-5H;1-3H;21*1H4
InChIKeyLHKMHHYCNJWFJK-UHFFFAOYSA-N
XLogP48.89
TPSA412.46 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002729.75
LogP ≤ 548.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Analyze benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole with MolForge

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CID 158627228
CID 158627228
CID 158707597
CID 158707597
CID 160229436
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CID 160394850
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CID 161113622
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CID 161124010

Frequently Asked Questions

What is the IUPAC name of benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole?
The IUPAC name of benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole (CID 159351816) is benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole.
What is the SMILES notation for benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole?
The canonical SMILES for benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2oncc2c1.c1ccc2scnc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cnc2ccncc2c1.c1cscn1.
What is the InChIKey of benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole?
The InChIKey is LHKMHHYCNJWFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.3C8H6N2.2C7H6N2.6C7H5NO.2C7H5NS.C7H6O2.C6H6.3C5H5N.C3H3NS.21CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-6-9-5-3-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;6*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-7-6(3-1)5-8-9-7;3*1-2-4-7-6(3-1)8-5-9-7;4*1-2-4-6-5-3-1;1-2-5-3-4-1;;;;;;;;;;;;;;;;;;;;;/h2*1-7H;3*1-6H;2*1-5H,(H,8,9);8*1-5H;1-4H,5H2;1-6H;3*1-5H;1-3H;21*1H4.
What are the key properties of benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole?
benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole has a molecular weight of 2729.75 g/mol, XLogP of 48.89, 0 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(1H-benzimidazole);1,3-benzodioxole;bis(1,3-benzothiazole);bis(1,2-benzoxazole);tetrakis(1,3-benzoxazole);isoquinoline;methane;1,6-naphthyridine;tris(pyridine);quinazoline;quinoline;quinoxaline;1,3-thiazole is sourced from PubChem (CID 159351816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).