benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one

C181H257N11O4S — CID 158278172

IUPACbenzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)n1ccc(=O)cc1.CC(C)(C)n1ccccc1=O.O=c1ccc2ccccc2[nH]1.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1cnccn1
InChIInChI=1S/C12H15N.C12H10.C11H13NO.C11H13NS.2C10H8.C10H20.C9H7NO.2C9H13NO.2C9H7N.C6H6.C5H5N.9C5H12.C4H4N2/c1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;2*1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;11-9-6-5-7-3-1-2-4-8(7)10-9;1-9(2,3)10-6-4-8(11)5-7-10;1-9(2,3)10-7-5-4-6-8(10)11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-6-5-3-1;9*1-5(2,3)4;1-2-6-4-3-5-1/h4-8,13H,1-3H3;1-10H;2*4-7H,1-3H3;2*1-8H;9H,4-8H2,1-3H3;1-6H,(H,10,11);2*4-7H,1-3H3;2*1-7H;1-6H;1-5H;9*1-4H3;1-4H
InChIKeyGJWKOEOMEQWQNS-UHFFFAOYSA-N
MW2683.19 g/mol
LogP53.75
Rot. Bonds1

About benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one

benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one (PubChem CID 158278172) has the molecular formula C181H257N11O4S and a molecular weight of 2683.19 g/mol. Its IUPAC name is benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one.

Molecular Properties

Compound Namebenzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one
PubChem CID158278172
Molecular FormulaC181H257N11O4S
Molecular Weight2683.19 g/mol
Exact Mass2681.00
IUPAC Namebenzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)n1ccc(=O)cc1.CC(C)(C)n1ccccc1=O.O=c1ccc2ccccc2[nH]1.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1cnccn1
InChIInChI=1S/C12H15N.C12H10.C11H13NO.C11H13NS.2C10H8.C10H20.C9H7NO.2C9H13NO.2C9H7N.C6H6.C5H5N.9C5H12.C4H4N2/c1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;2*1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;11-9-6-5-7-3-1-2-4-8(7)10-9;1-9(2,3)10-6-4-8(11)5-7-10;1-9(2,3)10-7-5-4-6-8(10)11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-6-5-3-1;9*1-5(2,3)4;1-2-6-4-3-5-1/h4-8,13H,1-3H3;1-10H;2*4-7H,1-3H3;2*1-8H;9H,4-8H2,1-3H3;1-6H,(H,10,11);2*4-7H,1-3H3;2*1-7H;1-6H;1-5H;9*1-4H3;1-4H
InChIKeyGJWKOEOMEQWQNS-UHFFFAOYSA-N
XLogP53.75
TPSA196.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002683.19
LogP ≤ 553.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one with MolForge

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Related Compounds

1,3-Benzoxazole;2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;tris(2,2-dimethylpropane);ethane;1,7-naphthyridine;pyridine
CID 157093905
1,3-benzothiazole;1,3-benzoxazole;ethane;9-methylcarbazole;N-methyl-N-phenylaniline;1,9-phenanthroline;quinoline
CID 157100917
2-Tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzothiazole;4-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;7-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butylquinoline;7-tert-butylquinoline;8-tert-butylquinoline
CID 157173301
Hexalithium;7-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate;5-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate;7-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-7-(8-oxidoquinolin-1-ium-7-yl)benzo[a]anthracen-12-yl]quinolin-1-ium-8-olate
CID 157207226
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;N-tert-butyl-N-phenylaniline;N-tert-butyl-N-phenylnaphthalen-1-amine;N-(3-tert-butylphenyl)-N-phenylnaphthalen-1-amine;3-tert-butyl-5-pyridin-3-ylpyridine;5-tert-butylquinoline;8-tert-butylquinoline;5-tert-butylquinoxaline;9H-carbazole;9,10-ditert-butylanthracene;N,N-diphenylaniline;9-phenylcarbazole;2-propan-2-yl-3H-indole
CID 157590281
1,1'-dimethylspiro[indole-3,4'-piperidine]-2-one;5-methyl-1,3-benzothiazole;5-methyl-1,3-benzoxazole;1'-methyl-1-methylsulfonylspiro[2H-indole-3,4'-piperidine];1-methyl-3-propan-2-yloxybenzene;1'-methylspiro[2,4-dihydroisoquinoline-1,4'-piperidine]-3-one;1-(1'-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)ethanone;1,3,5-trimethylbenzene
CID 158132206
benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyrazine;2,5-di(propan-2-yl)pyridine;naphthalene;N-phenyl-N-propan-2-ylaniline;3-phenyl-2-propan-2-yl-3H-indole;N-phenyl-N-propan-2-ylnaphthalen-1-amine;N-phenyl-N-propan-2-ylnaphthalen-2-amine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene
CID 158225660
tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;3-tert-butyl-1H-indole;2-tert-butylnaphthalene;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;3-tert-butyl-1H-pyridin-2-one;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine
CID 158345000
benzonitrile;1,3-benzothiazole;1,3-benzoxazole;hexadecan-1-amine;1H-indole;isoquinoline;N-methylaniline;1-methyl-2-nitrobenzene;nitrobenzene;quinoline
CID 158511211
2-[3-[4-(21-Azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-[4-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]phenyl]-1,3-benzoxazole;22-[3-(1,5-naphthyridin-3-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-(3-quinolin-3-ylphenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-(3-quinolin-7-ylphenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 158744987
Tetralithium;5-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate;5-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate;7-[3-(1,3-benzoxazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 158833159
1,3-Benzoxazole;2-tert-butyl-1,3-benzoxazole;8-tert-butyl-1,7-naphthyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine;2-tert-butyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;tris(2,2-dimethylpropane);ethane;methane;1,7-naphthyridine;pyridine
CID 158996014

Frequently Asked Questions

What is the IUPAC name of benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one?
The IUPAC name of benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one (CID 158278172) is benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one.
What is the SMILES notation for benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one?
The canonical SMILES for benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccc2ocnc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)n1ccc(=O)cc1.CC(C)(C)n1ccccc1=O.O=c1ccc2ccccc2[nH]1.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccccc1.c1ccncc1.c1cnccn1.
What is the InChIKey of benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one?
The InChIKey is GJWKOEOMEQWQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C12H10.C11H13NO.C11H13NS.2C10H8.C10H20.C9H7NO.2C9H13NO.2C9H7N.C6H6.C5H5N.9C5H12.C4H4N2/c1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;2*1-2-6-10-8-4-3-7-9(10)5-1;1-10(2,3)9-7-5-4-6-8-9;11-9-6-5-7-3-1-2-4-8(7)10-9;1-9(2,3)10-6-4-8(11)5-7-10;1-9(2,3)10-7-5-4-6-8(10)11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-6-5-3-1;9*1-5(2,3)4;1-2-6-4-3-5-1/h4-8,13H,1-3H3;1-10H;2*4-7H,1-3H3;2*1-8H;9H,4-8H2,1-3H3;1-6H,(H,10,11);2*4-7H,1-3H3;2*1-7H;1-6H;1-5H;9*1-4H3;1-4H.
What are the key properties of benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one?
benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one has a molecular weight of 2683.19 g/mol, XLogP of 53.75, 1 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,1'-biphenyl;5-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;tert-butylcyclohexane;4-tert-butyl-1H-indole;1-tert-butylpyridin-2-one;1-tert-butylpyridin-4-one;nonakis(2,2-dimethylpropane);isoquinoline;naphthalene;pyrazine;pyridine;quinoline;1H-quinolin-2-one is sourced from PubChem (CID 158278172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).