[10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate

C127H92N7O18+ — CID 158061697

IUPAC[10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate
SMILESCN(C)c1cccc2ccc3c(c12)Oc1cc(O)ccc1C31OC(=O)c2ccccc21.COC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc1cccc(N(C)C)c12.COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2c1ccc1cccc(=[NH2+])c12.Nc1ccc2c(c1)Oc1c(ccc3cccc(N)c13)C21OC(=O)c2ccccc21.[H]/N=c1\cccc2ccc3c(-c4ccccc4C(=O)OC)c4ccc(O)cc4oc3c12
InChIInChI=1S/C27H21NO4.C26H19NO4.C25H18N2O3.C25H17NO4.C24H16N2O3/c1-28(2)22-10-6-7-16-11-13-21-25(18-8-4-5-9-19(18)27(30)31-3)20-14-12-17(29)15-23(20)32-26(21)24(16)22;1-27(2)21-9-5-6-15-10-12-20-24(23(15)21)30-22-14-16(28)11-13-19(22)26(20)18-8-4-3-7-17(18)25(29)31-26;1-29-25(28)17-7-3-2-6-16(17)23-18-12-10-15(26)13-21(18)30-24-19(23)11-9-14-5-4-8-20(27)22(14)24;1-29-25(28)17-7-3-2-6-16(17)23-18-12-10-15(27)13-21(18)30-24-19(23)11-9-14-5-4-8-20(26)22(14)24;25-14-9-11-17-20(12-14)28-22-18(10-8-13-4-3-7-19(26)21(13)22)24(17)16-6-2-1-5-15(16)23(27)29-24/h4-15H,1-3H3;3-14,28H,1-2H3;2-13,27H,26H2,1H3;2-13,26-27H,1H3;1-12H,25-26H2/p+1/b;;;26-20+;
InChIKeyNIJXJKNAUKVBEV-BXYIHWDISA-O
MW2004.16 g/mol
LogP24.13
Rot. Bonds8

About [10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate

[10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate (PubChem CID 158061697) has the molecular formula C127H92N7O18+ and a molecular weight of 2004.16 g/mol. Its IUPAC name is [10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate.

Molecular Properties

Compound Name[10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate
PubChem CID158061697
Molecular FormulaC127H92N7O18+
Molecular Weight2004.16 g/mol
Exact Mass2002.65
IUPAC Name[10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate
SMILESCN(C)c1cccc2ccc3c(c12)Oc1cc(O)ccc1C31OC(=O)c2ccccc21.COC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc1cccc(N(C)C)c12.COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2c1ccc1cccc(=[NH2+])c12.Nc1ccc2c(c1)Oc1c(ccc3cccc(N)c13)C21OC(=O)c2ccccc21.[H]/N=c1\cccc2ccc3c(-c4ccccc4C(=O)OC)c4ccc(O)cc4oc3c12
InChIInChI=1S/C27H21NO4.C26H19NO4.C25H18N2O3.C25H17NO4.C24H16N2O3/c1-28(2)22-10-6-7-16-11-13-21-25(18-8-4-5-9-19(18)27(30)31-3)20-14-12-17(29)15-23(20)32-26(21)24(16)22;1-27(2)21-9-5-6-15-10-12-20-24(23(15)21)30-22-14-16(28)11-13-19(22)26(20)18-8-4-3-7-17(18)25(29)31-26;1-29-25(28)17-7-3-2-6-16(17)23-18-12-10-15(26)13-21(18)30-24-19(23)11-9-14-5-4-8-20(27)22(14)24;1-29-25(28)17-7-3-2-6-16(17)23-18-12-10-15(27)13-21(18)30-24-19(23)11-9-14-5-4-8-20(26)22(14)24;25-14-9-11-17-20(12-14)28-22-18(10-8-13-4-3-7-19(26)21(13)22)24(17)16-6-2-1-5-15(16)23(27)29-24/h4-15H,1-3H3;3-14,28H,1-2H3;2-13,27H,26H2,1H3;2-13,26-27H,1H3;1-12H,25-26H2/p+1/b;;;26-20+;
InChIKeyNIJXJKNAUKVBEV-BXYIHWDISA-O
XLogP24.13
TPSA380.89 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002004.16
LogP ≤ 524.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate with MolForge

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Related Compounds

2-(4-amino-2-hydroxybenzoyl)benzoic acid;10'-amino-1'-methoxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methane;8-methoxynaphthalen-1-ol;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
CID 162072028
methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
CID 157252474
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87668119
methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate
CID 71487554
actinium;5-diphenylphosphanyl-2-(3-hydroxy-6-oxoxanthen-9-yl)-4-methoxycarbonylbenzoic acid;methyl 6-diphenylphosphanyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 160757991
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 14876464
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane
CID 159203570
3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 142707090
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 70468877
3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870788
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831

Frequently Asked Questions

What is the IUPAC name of [10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate?
The IUPAC name of [10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate (CID 158061697) is [10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate.
What is the SMILES notation for [10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate?
The canonical SMILES for [10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate is CN(C)c1cccc2ccc3c(c12)Oc1cc(O)ccc1C31OC(=O)c2ccccc21.COC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc1cccc(N(C)C)c12.COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2c1ccc1cccc(=[NH2+])c12.Nc1ccc2c(c1)Oc1c(ccc3cccc(N)c13)C21OC(=O)c2ccccc21.[H]/N=c1\cccc2ccc3c(-c4ccccc4C(=O)OC)c4ccc(O)cc4oc3c12.
What is the InChIKey of [10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate?
The InChIKey is NIJXJKNAUKVBEV-BXYIHWDISA-O. The full InChI is InChI=1S/C27H21NO4.C26H19NO4.C25H18N2O3.C25H17NO4.C24H16N2O3/c1-28(2)22-10-6-7-16-11-13-21-25(18-8-4-5-9-19(18)27(30)31-3)20-14-12-17(29)15-23(20)32-26(21)24(16)22;1-27(2)21-9-5-6-15-10-12-20-24(23(15)21)30-22-14-16(28)11-13-19(22)26(20)18-8-4-3-7-17(18)25(29)31-26;1-29-25(28)17-7-3-2-6-16(17)23-18-12-10-15(26)13-21(18)30-24-19(23)11-9-14-5-4-8-20(27)22(14)24;1-29-25(28)17-7-3-2-6-16(17)23-18-12-10-15(27)13-21(18)30-24-19(23)11-9-14-5-4-8-20(26)22(14)24;25-14-9-11-17-20(12-14)28-22-18(10-8-13-4-3-7-19(26)21(13)22)24(17)16-6-2-1-5-15(16)23(27)29-24/h4-15H,1-3H3;3-14,28H,1-2H3;2-13,27H,26H2,1H3;2-13,26-27H,1H3;1-12H,25-26H2/p+1/b;;;26-20+;.
What are the key properties of [10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate?
[10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate has a molecular weight of 2004.16 g/mol, XLogP of 24.13, 8 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [10-amino-7-(2-methoxycarbonylphenyl)benzo[c]xanthen-1-ylidene]azanium;1',10'-diaminospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;1'-(dimethylamino)-10'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;methyl 2-[1-(dimethylamino)-10-oxobenzo[c]xanthen-7-yl]benzoate;methyl 2-(10-hydroxy-1-iminobenzo[c]xanthen-7-yl)benzoate is sourced from PubChem (CID 158061697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).