benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene

C97H75N17OS2 — CID 158933052

IUPACbenzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene
SMILESc1ccc(Cc2ccccc2)cc1.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)cnc1ccccc12.c1ccc2nc3ccccc3nc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2cc3nccnc3cc2n1.c1cnccn1.c1cncnc1.c1csc(-c2cccs2)c1
InChIInChI=1S/C13H9N.C13H12.2C12H8N2.C12H9NO.C10H6N4.C8H6S2.C5H5N.3C4H4N2/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-12-8-6-10-9(5-7(8)11-1)13-3-4-14-10;1-3-7(9-5-1)8-4-2-6-10-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1/h1-9H;1-10H,11H2;2*1-8H;1-8,13H;1-6H;1-6H;1-5H;3*1-4H
InChIKeyJJHQPHCVDATRCM-UHFFFAOYSA-N
MW1558.92 g/mol
LogP23.33
Rot. Bonds3

About benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene

benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene (PubChem CID 158933052) has the molecular formula C97H75N17OS2 and a molecular weight of 1558.92 g/mol. Its IUPAC name is benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene.

Molecular Properties

Compound Namebenzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene
PubChem CID158933052
Molecular FormulaC97H75N17OS2
Molecular Weight1558.92 g/mol
Exact Mass1557.58
IUPAC Namebenzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene
SMILESc1ccc(Cc2ccccc2)cc1.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)cnc1ccccc12.c1ccc2nc3ccccc3nc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2cc3nccnc3cc2n1.c1cnccn1.c1cncnc1.c1csc(-c2cccs2)c1
InChIInChI=1S/C13H9N.C13H12.2C12H8N2.C12H9NO.C10H6N4.C8H6S2.C5H5N.3C4H4N2/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-12-8-6-10-9(5-7(8)11-1)13-3-4-14-10;1-3-7(9-5-1)8-4-2-6-10-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1/h1-9H;1-10H,11H2;2*1-8H;1-8,13H;1-6H;1-6H;1-5H;3*1-4H
InChIKeyJJHQPHCVDATRCM-UHFFFAOYSA-N
XLogP23.33
TPSA227.50 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds3
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.92
LogP ≤ 523.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene 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
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
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
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;5-methyl-1,2,4-triazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline;1,3,5-triazine
CID 158691128
cinnoline;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;1,8-naphthyridine;phthalazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
CID 158703795
7,10-Bis(9,9-dimethylacridin-10-yl)pyrazino[2,3-f][1,10]phenanthroline;7,10-bis(9,9-diphenylacridin-10-yl)-2,3-diphenylpyrazino[2,3-f][1,10]phenanthroline;10-(7-phenothiazin-10-ylpyrazino[2,3-f][1,10]phenanthrolin-10-yl)phenothiazine;10-(7-phenoxazin-10-ylpyrazino[2,3-f][1,10]phenanthrolin-10-yl)phenoxazine
CID 159539540
4-benzyl-N-[1-(2-methylphenyl)benzimidazol-5-yl]phthalazin-1-amine;4-methoxy-N-[1-(2-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine;N-[1-(2-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine;4-methyl-N-[1-(2-methylsulfanylphenyl)benzimidazol-5-yl]phthalazin-1-amine
CID 159626010
1,3-benzothiazole;cinnoline;1H-perimidine;1,10-phenanthroline;phenazine;10H-phenothiazine;phenoxathiine;10H-phenoxazine;phthalazine;quinazoline;quinoxaline;thianthrene
CID 159853330
10-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylphenyl]phenyl]phenothiazine;10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-ylphenyl]phenyl]phenoxazine;5-phenyl-10-[2-[2-(10-phenylphenazin-5-yl)-4-(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]phenazine
CID 160834858
7-benzo[b][1]benzazepin-11-yl-10-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)pyrazino[2,3-f][1,10]phenanthroline;6,11-di(carbazol-9-yl)pyrazino[2,3-f][1,10]phenanthroline;bis(6,11-dihydro-5H-benzo[b][1]benzazepine);2,3-dipyridin-3-ylpyrazine;10-(6-phenothiazin-10-ylpyrazino[2,3-f][1,10]phenanthrolin-11-yl)phenothiazine;10-(6-phenoxazin-10-ylpyrazino[2,3-f][1,10]phenanthrolin-11-yl)phenoxazine;6-N,6-N,11-N,11-N-tetraphenylpyrazino[2,3-f][1,10]phenanthroline-6,11-diamine
CID 161140422
1,2-Dimethylbenzo[e]benzimidazole;2,3-dimethylbenzo[e]benzimidazole;1,3-dimethylbenzo[e]indazole;2,3-dimethylbenzo[f]benzimidazole;1,3-dimethylbenzo[f]indazole;1,3-dimethylbenzo[g]indazole;11-methylbenzo[a]carbazole;5-methylbenzo[b]carbazole;7-methylbenzo[c]carbazole;10-methylphenothiazine;10-methylphenoxazine;bis(5-methylpyrido[3,2-b]indole);5-methylpyrido[4,3-b]indole;9-methylpyrido[3,4-b]indole;3,6,9-trimethylcarbazole
CID 161163534
10-[4-[4-(9H-acridin-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenothiazine;10-[4-[4-(9H-acridin-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine;5-phenyl-10-[2-[2-(10-phenylphenazin-5-yl)-4-(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]phenazine
CID 162079833

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene?
The IUPAC name of benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene (CID 158933052) is benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene.
What is the SMILES notation for benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene?
The canonical SMILES for benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene is c1ccc(Cc2ccccc2)cc1.c1ccc2c(c1)Nc1ccccc1O2.c1ccc2c(c1)cnc1ccccc12.c1ccc2nc3ccccc3nc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2cc3nccnc3cc2n1.c1cnccn1.c1cncnc1.c1csc(-c2cccs2)c1.
What is the InChIKey of benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene?
The InChIKey is JJHQPHCVDATRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C13H12.2C12H8N2.C12H9NO.C10H6N4.C8H6S2.C5H5N.3C4H4N2/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-2-12-8-6-10-9(5-7(8)11-1)13-3-4-14-10;1-3-7(9-5-1)8-4-2-6-10-8;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1/h1-9H;1-10H,11H2;2*1-8H;1-8,13H;1-6H;1-6H;1-5H;3*1-4H.
What are the key properties of benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene?
benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene has a molecular weight of 1558.92 g/mol, XLogP of 23.33, 3 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;phenanthridine;1,10-phenanthroline;phenazine;10H-phenoxazine;pyrazine;pyrazino[2,3-g]quinoxaline;pyridazine;pyridine;pyrimidine;2-thiophen-2-ylthiophene is sourced from PubChem (CID 158933052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).