1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene

C122H87N17O2S5 — CID 159853330

IUPAC1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene
SMILESC1=Nc2cccc3cccc(c23)N1.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Sc1ccccc1S2.c1ccc2cnncc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2scnc2c1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C12H9NO.C12H9NS.C12H8OS.C12H8S2.C11H8N2.4C8H6N2.C7H5NS/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;3*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-7-6(3-1)8-5-9-7/h2*1-8H;2*1-8,13H;2*1-8H;1-7H,(H,12,13);4*1-6H;1-5H
InChIKeyNQFHQNXDZYBAJK-UHFFFAOYSA-N
MW1983.49 g/mol
LogP32.98
Rot. Bonds

About 1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene

1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene (PubChem CID 159853330) has the molecular formula C122H87N17O2S5 and a molecular weight of 1983.49 g/mol. Its IUPAC name is 1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene.

Molecular Properties

Compound Name1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene
PubChem CID159853330
Molecular FormulaC122H87N17O2S5
Molecular Weight1983.49 g/mol
Exact Mass1981.58
IUPAC Name1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene
SMILESC1=Nc2cccc3cccc(c23)N1.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Sc1ccccc1S2.c1ccc2cnncc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2scnc2c1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C12H9NO.C12H9NS.C12H8OS.C12H8S2.C11H8N2.4C8H6N2.C7H5NS/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;3*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-7-6(3-1)8-5-9-7/h2*1-8H;2*1-8,13H;2*1-8H;1-7H,(H,12,13);4*1-6H;1-5H
InChIKeyNQFHQNXDZYBAJK-UHFFFAOYSA-N
XLogP32.98
TPSA234.48 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001983.49
LogP ≤ 532.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene with MolForge

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Related Compounds

1-[4-(1H-imidazo[4,5-b]pyridin-2-yl)-5-naphthalen-1-yl-4-(1,5-naphthyridin-2-yl)-3-phenazin-1-yl-2-(10H-phenothiazin-1-yl)-6-phthalazin-1-yl-5-pteridin-2-yl-3-quinazolin-2-ylcyclohexen-1-yl]-10H-phenoxazine
CID 141422689
benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenothiazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene
CID 158300410
benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene
CID 158933052
1H-benzimidazole;1,3-benzothiazole;3,4-dihydro-2H-1,4-benzoxazine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine
CID 161558532

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene?
The IUPAC name of 1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene (CID 159853330) is 1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene.
What is the SMILES notation for 1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene?
The canonical SMILES for 1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene is C1=Nc2cccc3cccc(c23)N1.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)Nc1ccccc1S2.c1ccc2c(c1)Oc1ccccc1S2.c1ccc2c(c1)Sc1ccccc1S2.c1ccc2cnncc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2scnc2c1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene?
The InChIKey is NQFHQNXDZYBAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.C12H9NO.C12H9NS.C12H8OS.C12H8S2.C11H8N2.4C8H6N2.C7H5NS/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;3*1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-7-6(3-1)8-5-9-7/h2*1-8H;2*1-8,13H;2*1-8H;1-7H,(H,12,13);4*1-6H;1-5H.
What are the key properties of 1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene?
1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene has a molecular weight of 1983.49 g/mol, XLogP of 32.98, 0 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene is sourced from PubChem (CID 159853330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).