3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium

C86H76N8O2S+4 — CID 159814091

IUPAC3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium
SMILESCOc1cc(OC)c(C)c(-c2cc3cc4ccccc4cc3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc3cc4ccccc4cc3n[n+]2C)c1.Cc1ccc2sccc2c1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccccc1-c1cc2cc3ccccc3cc2n[n+]1C
InChIInChI=1S/C22H21N2O2.C22H17N2S.C22H21N2.C20H17N2/c1-14-19(12-18(25-3)13-22(14)26-4)21-11-17-9-15-7-5-6-8-16(15)10-20(17)23-24(21)2;1-14-7-8-20-18(9-10-25-20)21(14)22-23-19-12-16-6-4-3-5-15(16)11-17(19)13-24(22)2;1-14-9-15(2)16(3)20(10-14)22-13-19-11-17-7-5-6-8-18(17)12-21(19)23-24(22)4;1-14-7-3-6-10-18(14)20-13-17-11-15-8-4-5-9-16(15)12-19(17)21-22(20)2/h5-13H,1-4H3;3-13H,1-2H3;5-13H,1-4H3;3-13H,1-2H3/q4*+1
InChIKeyDAUOXTCFAHXICY-UHFFFAOYSA-N
MW1285.67 g/mol
LogP18.60
Rot. Bonds6

About 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium

3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium (PubChem CID 159814091) has the molecular formula C86H76N8O2S+4 and a molecular weight of 1285.67 g/mol. Its IUPAC name is 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium.

Molecular Properties

Compound Name3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium
PubChem CID159814091
Molecular FormulaC86H76N8O2S+4
Molecular Weight1285.67 g/mol
Exact Mass1284.58
IUPAC Name3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium
SMILESCOc1cc(OC)c(C)c(-c2cc3cc4ccccc4cc3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc3cc4ccccc4cc3n[n+]2C)c1.Cc1ccc2sccc2c1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccccc1-c1cc2cc3ccccc3cc2n[n+]1C
InChIInChI=1S/C22H21N2O2.C22H17N2S.C22H21N2.C20H17N2/c1-14-19(12-18(25-3)13-22(14)26-4)21-11-17-9-15-7-5-6-8-16(15)10-20(17)23-24(21)2;1-14-7-8-20-18(9-10-25-20)21(14)22-23-19-12-16-6-4-3-5-15(16)11-17(19)13-24(22)2;1-14-9-15(2)16(3)20(10-14)22-13-19-11-17-7-5-6-8-18(17)12-21(19)23-24(22)4;1-14-7-3-6-10-18(14)20-13-17-11-15-8-4-5-9-16(15)12-19(17)21-22(20)2/h5-13H,1-4H3;3-13H,1-2H3;5-13H,1-4H3;3-13H,1-2H3/q4*+1
InChIKeyDAUOXTCFAHXICY-UHFFFAOYSA-N
XLogP18.60
TPSA85.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.67
LogP ≤ 518.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-Dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium
CID 158313754
4-[4-(1-Benzothiophen-2-yl)-2-methoxy-5-methylphenyl]pyridine;2-(2,5-dimethyl-4-pyridin-4-ylphenyl)pyrazine;4-isocyano-5-pyridazin-3-yl-2-pyridin-4-ylbenzonitrile;4-[2-methyl-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]quinoline;2-methyl-4-(2,3,5,6-tetrafluoro-4-pyridin-4-ylphenyl)pyrimidine;2-(4-pyridin-4-ylphenyl)pyrimidine;4-(4-pyridin-4-ylphenyl)quinoline
CID 158849364
Ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene
CID 145354098
3-methyl-2-(1-methyl-4-phenoxynaphthalen-2-yl)benzo[g]quinazolin-3-ium;3-methyl-2-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g]quinazolin-3-ium;3-methyl-2-(2-methyl-5-thiophen-2-ylphenyl)benzo[g]quinazolin-3-ium;N,N,4-trimethyl-3-(3-methylbenzo[g]quinazolin-3-ium-2-yl)naphthalen-1-amine
CID 158349561
20-(1-Benzothiophen-3-yl)-10-phenyl-10,15,16-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-23-phenyl-9,23-diazahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-(4-methoxyphenyl)-16-methyl-10-phenyl-10,17-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;18-methyl-10-phenyl-20-pyridin-3-yl-10,17-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 161687262
6,7-di(propan-2-yl)-2H-chromene;6,7-di(propan-2-yl)-1,2-dihydronaphthalene;6,7-di(propan-2-yl)isoquinoline;2,3-di(propan-2-yl)naphthalene;bis(6,7-di(propan-2-yl)quinazoline);bis(2,3-di(propan-2-yl)quinoline);6,7-di(propan-2-yl)quinoline;6,7-di(propan-2-yl)-2H-thiochromene;ethane
CID 162193228
18-[9-[3-(4,6-Diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-4-[2-[3-(8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaen-19-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazolin-9-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene
CID 163602624

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium?
The IUPAC name of 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium (CID 159814091) is 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium.
What is the SMILES notation for 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium?
The canonical SMILES for 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium is COc1cc(OC)c(C)c(-c2cc3cc4ccccc4cc3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc3cc4ccccc4cc3n[n+]2C)c1.Cc1ccc2sccc2c1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccccc1-c1cc2cc3ccccc3cc2n[n+]1C.
What is the InChIKey of 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium?
The InChIKey is DAUOXTCFAHXICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N2O2.C22H17N2S.C22H21N2.C20H17N2/c1-14-19(12-18(25-3)13-22(14)26-4)21-11-17-9-15-7-5-6-8-16(15)10-20(17)23-24(21)2;1-14-7-8-20-18(9-10-25-20)21(14)22-23-19-12-16-6-4-3-5-15(16)11-17(19)13-24(22)2;1-14-9-15(2)16(3)20(10-14)22-13-19-11-17-7-5-6-8-18(17)12-21(19)23-24(22)4;1-14-7-3-6-10-18(14)20-13-17-11-15-8-4-5-9-16(15)12-19(17)21-22(20)2/h5-13H,1-4H3;3-13H,1-2H3;5-13H,1-4H3;3-13H,1-2H3/q4*+1.
What are the key properties of 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium?
3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium has a molecular weight of 1285.67 g/mol, XLogP of 18.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxy-2-methylphenyl)-2-methylbenzo[g]cinnolin-2-ium;3-methyl-2-(5-methyl-1-benzothiophen-4-yl)benzo[g]quinazolin-3-ium;2-methyl-3-(2-methylphenyl)benzo[g]cinnolin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium is sourced from PubChem (CID 159814091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).