3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline

C111H182N16OS — CID 158098536

IUPAC3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cnncn1.Cc1ncncn1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C9H11N.2C9H7N.C9H10O.C9H10S.C8H6N2.C6H7N.2C5H6N2.2C4H5N3.17C2H6/c2*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*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-6-2-4-7-5-3-6;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-4-6-2-5-3-7-4;1-4-2-6-7-3-5-4;17*1-2/h3,5,7H,1-2,4,6H2;2*1-7H;2*1-2,4,6H,3,5,7H2;1-6H;2-5H,1H3;2*2-4H,1H3;2*2-3H,1H3;17*1-2H3
InChIKeyFOYSQVWHLMWQOC-UHFFFAOYSA-N
MW1788.85 g/mol
LogP33.56
Rot. Bonds

About 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline

3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline (PubChem CID 158098536) has the molecular formula C111H182N16OS and a molecular weight of 1788.85 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
PubChem CID158098536
Molecular FormulaC111H182N16OS
Molecular Weight1788.85 g/mol
Exact Mass1787.44
IUPAC Name3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cnncn1.Cc1ncncn1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C9H11N.2C9H7N.C9H10O.C9H10S.C8H6N2.C6H7N.2C5H6N2.2C4H5N3.17C2H6/c2*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*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-6-2-4-7-5-3-6;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-4-6-2-5-3-7-4;1-4-2-6-7-3-5-4;17*1-2/h3,5,7H,1-2,4,6H2;2*1-7H;2*1-2,4,6H,3,5,7H2;1-6H;2-5H,1H3;2*2-4H,1H3;2*2-3H,1H3;17*1-2H3
InChIKeyFOYSQVWHLMWQOC-UHFFFAOYSA-N
XLogP33.56
TPSA215.47 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.85
LogP ≤ 533.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline with MolForge

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Related Compounds

6-(3,4-dihydro-2H-chromen-2-yl)-8-(3,4-dihydroquinolin-2-yl)-4-quinazolin-2-yl-7-quinolin-2-yl-5-quinoxalin-2-ylcinnoline
CID 53654478
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;naphthalene
CID 157062422
4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 157079146
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 157304572
4-Phenyl-2-[4-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]quinazoline;3-phenyl-6-[4-(9-phenylxanthen-9-yl)phenyl]pyridazine;2-phenyl-8-[4-(9-phenylxanthen-9-yl)phenyl]quinoline;2-[4-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline
CID 157491166
3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 157656734
9-[4-[3-(3-Isocyanophenyl)phenyl]phenyl]-9-phenylxanthene;3-phenyl-6-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]pyridazine;4-phenyl-2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]quinazoline;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline
CID 157706852
3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 157711996
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;5-methyl-1,2,4-triazine;naphthalene;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 157803464
4H-1,3-benzodioxine;cinnoline;3,4-dihydro-1H-isochromene;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 157860823
CID 158274559
CID 158274559
4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 158365260

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline?
The IUPAC name of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline (CID 158098536) is 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cnncn1.Cc1ncncn1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1cnc2c(c1)CCCC2.
What is the InChIKey of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline?
The InChIKey is FOYSQVWHLMWQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.2C9H7N.C9H10O.C9H10S.C8H6N2.C6H7N.2C5H6N2.2C4H5N3.17C2H6/c2*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*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-6-2-4-7-5-3-6;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-4-6-2-5-3-7-4;1-4-2-6-7-3-5-4;17*1-2/h3,5,7H,1-2,4,6H2;2*1-7H;2*1-2,4,6H,3,5,7H2;1-6H;2-5H,1H3;2*2-4H,1H3;2*2-3H,1H3;17*1-2H3.
What are the key properties of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline?
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline has a molecular weight of 1788.85 g/mol, XLogP of 33.56, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 158098536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).