3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine

C154H122N12O8S2 — CID 167595054

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine (PubChem CID 167595054) has the molecular formula C154H122N12O8S2 and a molecular weight of 2332.88 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
• PubChem CID: 167595054
• Molecular Formula: C154H122N12O8S2
• Molecular Weight: 2332.88 g/mol
• Exact Mass: 2330.90
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1.Cn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3C.[C-]#[N+]c1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1C#N
• InChI: InChI=1S/C44H26N4O2.C42H36N2.C26H26N2O2S.C22H16N2O2.C20H18N2O2S/c1-46-36-27-35(30-20-24-33(25-21-30)48-39-12-4-8-16-43(39)50-44-17-9-5-13-40(44)48)34(26-31(36)28-45)29-18-22-32(23-19-29)47-37-10-2-6-14-41(37)49-42-15-7-3-11-38(42)47;1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-23-17-9-5-3-7-13(17)21(25)15-12-20-16(11-19(15)23)22(26)14-8-4-6-10-18(14)24(20)2;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h2-27H;5-28H,1-4H3;5-8,13-14H,9-12H2,1-4H3;3-12H,1-2H3;5-12H,3-4H2,1-2H3
• InChIKey: IYKCETFIEGWPCC-UHFFFAOYSA-N
• XLogP: 39.61
• TPSA: 196.25 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2332.88
LogP ≤ 5	39.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine (CID 167595054) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine is CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c(N(c3ccc(C)cc3)c3ccc(C)cc3)c3ccccc23)cc1.Cn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3C.[C-]#[N+]c1cc(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)c(-c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1C#N.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?

The InChIKey is IYKCETFIEGWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O2.C42H36N2.C26H26N2O2S.C22H16N2O2.C20H18N2O2S/c1-46-36-27-35(30-20-24-33(25-21-30)48-39-12-4-8-16-43(39)50-44-17-9-5-13-40(44)48)34(26-31(36)28-45)29-18-22-32(23-19-29)47-37-10-2-6-14-41(37)49-42-15-7-3-11-38(42)47;1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-23-17-9-5-3-7-13(17)21(25)15-12-20-16(11-19(15)23)22(26)14-8-4-6-10-18(14)24(20)2;1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h2-27H;5-28H,1-4H3;5-8,13-14H,9-12H2,1-4H3;3-12H,1-2H3;5-12H,3-4H2,1-2H3.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine?

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine has a molecular weight of 2332.88 g/mol, XLogP of 39.61, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5,12-dimethylquinolino[2,3-b]acridine-7,14-dione;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 167595054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).