benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline

C150H111F8N15O5S2 — CID 158538440

IUPACbenzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
SMILESC1=Nc2ccccc2C1.C=C1C=CC(=O)C1.CC(F)(F)c1c(C(F)(F)F)cccc1C(F)(F)F.N#Cc1ccccc1.O=C1C=CCc2ccccc21.O=Cc1ccccc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc2c(c1)c1ccccc1c1[nH]cnc21.c1ccc2c(c1)cnc1ccccc12.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2ccncc2c1
InChIInChI=1S/C15H10N2.C13H9NO.C13H9N.C12H8N2.C10H6F8.C10H8N2.C10H8O.C9H7N.C8H6N2.C8H7N.C8H6S.C7H5NO.C7H5NS.C7H5N.C7H6O.C6H6O/c1-3-7-12-10(5-1)11-6-2-4-8-13(11)15-14(12)16-9-17-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-8(11,12)7-5(9(13,14)15)3-2-4-6(7)10(16,17)18;1-3-7-11-9(5-1)10-6-2-4-8-12-10;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-7-6-9-5-3-8(7)10-4-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;2*8-6-7-4-2-1-3-5-7;1-5-2-3-6(7)4-5/h1-9H,(H,16,17);1-9H;1-9H;1-8H;2-4H,1H3;1-8H;1-4,6-7H,5H2;1-7H;1-6H;1-4,6H,5H2;1-6H;2*1-5H;1-5H;1-6H;2-3H,1,4H2
InChIKeyHOFLWLDAANIVGU-UHFFFAOYSA-N
MW2419.76 g/mol
LogP39.46
Rot. Bonds4

About benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline

benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline (PubChem CID 158538440) has the molecular formula C150H111F8N15O5S2 and a molecular weight of 2419.76 g/mol. Its IUPAC name is benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline.

Molecular Properties

Compound Namebenzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
PubChem CID158538440
Molecular FormulaC150H111F8N15O5S2
Molecular Weight2419.76 g/mol
Exact Mass2417.82
IUPAC Namebenzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
SMILESC1=Nc2ccccc2C1.C=C1C=CC(=O)C1.CC(F)(F)c1c(C(F)(F)F)cccc1C(F)(F)F.N#Cc1ccccc1.O=C1C=CCc2ccccc21.O=Cc1ccccc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc2c(c1)c1ccccc1c1[nH]cnc21.c1ccc2c(c1)cnc1ccccc12.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2ccncc2c1
InChIInChI=1S/C15H10N2.C13H9NO.C13H9N.C12H8N2.C10H6F8.C10H8N2.C10H8O.C9H7N.C8H6N2.C8H7N.C8H6S.C7H5NO.C7H5NS.C7H5N.C7H6O.C6H6O/c1-3-7-12-10(5-1)11-6-2-4-8-13(11)15-14(12)16-9-17-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-8(11,12)7-5(9(13,14)15)3-2-4-6(7)10(16,17)18;1-3-7-11-9(5-1)10-6-2-4-8-12-10;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-7-6-9-5-3-8(7)10-4-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;2*8-6-7-4-2-1-3-5-7;1-5-2-3-6(7)4-5/h1-9H,(H,16,17);1-9H;1-9H;1-8H;2-4H,1H3;1-8H;1-4,6-7H,5H2;1-7H;1-6H;1-4,6H,5H2;1-6H;2*1-5H;1-5H;1-6H;2-3H,1,4H2
InChIKeyHOFLWLDAANIVGU-UHFFFAOYSA-N
XLogP39.46
TPSA284.11 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002419.76
LogP ≤ 539.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline?
The IUPAC name of benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline (CID 158538440) is benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline.
What is the SMILES notation for benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline?
The canonical SMILES for benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline is C1=Nc2ccccc2C1.C=C1C=CC(=O)C1.CC(F)(F)c1c(C(F)(F)F)cccc1C(F)(F)F.N#Cc1ccccc1.O=C1C=CCc2ccccc21.O=Cc1ccccc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc2c(c1)c1ccccc1c1[nH]cnc21.c1ccc2c(c1)cnc1ccccc12.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2c(c1)ccc1cccnc12.c1cnc2ccncc2c1.
What is the InChIKey of benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline?
The InChIKey is HOFLWLDAANIVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2.C13H9NO.C13H9N.C12H8N2.C10H6F8.C10H8N2.C10H8O.C9H7N.C8H6N2.C8H7N.C8H6S.C7H5NO.C7H5NS.C7H5N.C7H6O.C6H6O/c1-3-7-12-10(5-1)11-6-2-4-8-13(11)15-14(12)16-9-17-15;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-8(11,12)7-5(9(13,14)15)3-2-4-6(7)10(16,17)18;1-3-7-11-9(5-1)10-6-2-4-8-12-10;11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-7-6-9-5-3-8(7)10-4-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;2*8-6-7-4-2-1-3-5-7;1-5-2-3-6(7)4-5/h1-9H,(H,16,17);1-9H;1-9H;1-8H;2-4H,1H3;1-8H;1-4,6-7H,5H2;1-7H;1-6H;1-4,6H,5H2;1-6H;2*1-5H;1-5H;1-6H;2-3H,1,4H2.
What are the key properties of benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline?
benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline has a molecular weight of 2419.76 g/mol, XLogP of 39.46, 4 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline is sourced from PubChem (CID 158538440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).