[amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C90H66Cl2N13O4S5+3 — CID 157109198

IUPAC[amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESC1=CSC(=C2SC=CS2)S1.Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12.Clc1cc2nc3[nH]c4ccccc4c3nc2cc1Cl.NC(=[NH2+])c1ccc(-c2cc3ccc(C(N)=[NH2+])cc3[nH]2)cc1.O=c1[nH]cnc2c1sc1ncccc12.O=c1ccc2ccccc2o1.c1ccc(-c2c3ccccc3[o+]c3ccccc23)cc1
InChIInChI=1S/C19H13O.C17H14N2.C16H15N5.C14H7Cl2N3.C9H5N3OS.C9H6O2.C6H4S4/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19;1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17;17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13;15-8-5-11-12(6-9(8)16)19-14-13(17-11)7-3-1-2-4-10(7)18-14;13-8-7-6(11-4-12-8)5-2-1-3-10-9(5)14-7;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-8-5(7-1)6-9-3-4-10-6/h1-13H;3-9,19H,1-2H3;1-8,21H,(H3,17,18)(H3,19,20);1-6H,(H,18,19);1-4H,(H,11,12,13);1-6H;1-4H/q+1;;;;;;/p+2
InChIKeyAGQLNCMRLCSNIN-UHFFFAOYSA-P
MW1624.85 g/mol
LogP20.70
Rot. Bonds4

About [amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

[amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 157109198) has the molecular formula C90H66Cl2N13O4S5+3 and a molecular weight of 1624.85 g/mol. Its IUPAC name is [amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name[amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID157109198
Molecular FormulaC90H66Cl2N13O4S5+3
Molecular Weight1624.85 g/mol
Exact Mass1622.33
IUPAC Name[amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESC1=CSC(=C2SC=CS2)S1.Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12.Clc1cc2nc3[nH]c4ccccc4c3nc2cc1Cl.NC(=[NH2+])c1ccc(-c2cc3ccc(C(N)=[NH2+])cc3[nH]2)cc1.O=c1[nH]cnc2c1sc1ncccc12.O=c1ccc2ccccc2o1.c1ccc(-c2c3ccccc3[o+]c3ccccc23)cc1
InChIInChI=1S/C19H13O.C17H14N2.C16H15N5.C14H7Cl2N3.C9H5N3OS.C9H6O2.C6H4S4/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19;1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17;17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13;15-8-5-11-12(6-9(8)16)19-14-13(17-11)7-3-1-2-4-10(7)18-14;13-8-7-6(11-4-12-8)5-2-1-3-10-9(5)14-7;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-8-5(7-1)6-9-3-4-10-6/h1-13H;3-9,19H,1-2H3;1-8,21H,(H3,17,18)(H3,19,20);1-6H,(H,18,19);1-4H,(H,11,12,13);1-6H;1-4H/q+1;;;;;;/p+2
InChIKeyAGQLNCMRLCSNIN-UHFFFAOYSA-P
XLogP20.70
TPSA289.41 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001624.85
LogP ≤ 520.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of [amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 157109198) is [amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for [amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for [amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is C1=CSC(=C2SC=CS2)S1.Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12.Clc1cc2nc3[nH]c4ccccc4c3nc2cc1Cl.NC(=[NH2+])c1ccc(-c2cc3ccc(C(N)=[NH2+])cc3[nH]2)cc1.O=c1[nH]cnc2c1sc1ncccc12.O=c1ccc2ccccc2o1.c1ccc(-c2c3ccccc3[o+]c3ccccc23)cc1.
What is the InChIKey of [amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is AGQLNCMRLCSNIN-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H13O.C17H14N2.C16H15N5.C14H7Cl2N3.C9H5N3OS.C9H6O2.C6H4S4/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19;1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17;17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13;15-8-5-11-12(6-9(8)16)19-14-13(17-11)7-3-1-2-4-10(7)18-14;13-8-7-6(11-4-12-8)5-2-1-3-10-9(5)14-7;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-8-5(7-1)6-9-3-4-10-6/h1-13H;3-9,19H,1-2H3;1-8,21H,(H3,17,18)(H3,19,20);1-6H,(H,18,19);1-4H,(H,11,12,13);1-6H;1-4H/q+1;;;;;;/p+2.
What are the key properties of [amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
[amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 1624.85 g/mol, XLogP of 20.70, 4 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[6-[amino(azaniumylidene)methyl]-1H-indol-2-yl]phenyl]methylidene]azanium;chromen-2-one;2,3-dichloro-6H-indolo[3,2-b]quinoxaline;5,11-dimethyl-6H-pyrido[4,3-b]carbazole;2-(1,3-dithiol-2-ylidene)-1,3-dithiole;9-phenylxanthen-10-ium;8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 157109198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).