10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide

C147H108N15O10S6+3 — CID 157228634

IUPAC10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide
SMILESCCc1nc2ccc(-[n+]3c[n+](-c4ccccc4)c[n+](-c4ccccc4)c3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3ccncc3)c3c2n1-c1ccccc1S3(=O)=O
InChIInChI=1S/C33H23N3O2S.C33H24N2O2S.C31H22N2O2S2.C30H24N5O2S.C20H15N3O2S/c1-2-31-34-26-20-19-23(33-32(26)36(31)29-13-7-8-14-30(29)39(33,37)38)21-15-17-22(18-16-21)35-27-11-5-3-9-24(27)25-10-4-6-12-28(25)35;1-2-31-34-28-18-17-27(33-32(28)35(31)29-15-9-10-16-30(29)38(33,36)37)26-20-24(22-11-5-3-6-12-22)19-25(21-26)23-13-7-4-8-14-23;1-2-29-32-24-17-16-23(31-30(24)33(29)25-10-6-7-11-28(25)37(31,34)35)20-12-14-22(15-13-20)27-19-18-26(36-27)21-8-4-3-5-9-21;1-2-28-31-24-17-18-26(30-29(24)35(28)25-15-9-10-16-27(25)38(30,36)37)34-20-32(22-11-5-3-6-12-22)19-33(21-34)23-13-7-4-8-14-23;1-2-18-22-15-8-7-14(13-9-11-21-12-10-13)20-19(15)23(18)16-5-3-4-6-17(16)26(20,24)25/h3-20H,2H2,1H3;3-21H,2H2,1H3;3-19H,2H2,1H3;3-21H,2H2,1H3;3-12H,2H2,1H3/q;;;+3;
InChIKeyXBIRFNPNSRJZGR-UHFFFAOYSA-N
MW2436.98 g/mol
LogP30.39
Rot. Bonds17

About 10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide

10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 157228634) has the molecular formula C147H108N15O10S6+3 and a molecular weight of 2436.98 g/mol. Its IUPAC name is 10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

Compound Name10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide
PubChem CID157228634
Molecular FormulaC147H108N15O10S6+3
Molecular Weight2436.98 g/mol
Exact Mass2434.67
IUPAC Name10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide
SMILESCCc1nc2ccc(-[n+]3c[n+](-c4ccccc4)c[n+](-c4ccccc4)c3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3ccncc3)c3c2n1-c1ccccc1S3(=O)=O
InChIInChI=1S/C33H23N3O2S.C33H24N2O2S.C31H22N2O2S2.C30H24N5O2S.C20H15N3O2S/c1-2-31-34-26-20-19-23(33-32(26)36(31)29-13-7-8-14-30(29)39(33,37)38)21-15-17-22(18-16-21)35-27-11-5-3-9-24(27)25-10-4-6-12-28(25)35;1-2-31-34-28-18-17-27(33-32(28)35(31)29-15-9-10-16-30(29)38(33,36)37)26-20-24(22-11-5-3-6-12-22)19-25(21-26)23-13-7-4-8-14-23;1-2-29-32-24-17-16-23(31-30(24)33(29)25-10-6-7-11-28(25)37(31,34)35)20-12-14-22(15-13-20)27-19-18-26(36-27)21-8-4-3-5-9-21;1-2-28-31-24-17-18-26(30-29(24)35(28)25-15-9-10-16-27(25)38(30,36)37)34-20-32(22-11-5-3-6-12-22)19-33(21-34)23-13-7-4-8-14-23;1-2-18-22-15-8-7-14(13-9-11-21-12-10-13)20-19(15)23(18)16-5-3-4-6-17(16)26(20,24)25/h3-20H,2H2,1H3;3-21H,2H2,1H3;3-19H,2H2,1H3;3-21H,2H2,1H3;3-12H,2H2,1H3/q;;;+3;
InChIKeyXBIRFNPNSRJZGR-UHFFFAOYSA-N
XLogP30.39
TPSA289.26 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002436.98
LogP ≤ 530.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide with MolForge

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Related Compounds

CID 158474531
CID 158474531
3,6-Dimethyl-2-[[1-methyl-5-[(4-methylphenyl)methyl]pyrimidin-1-ium-2-yl]methylidene]-1,3-benzothiazole;1,3-dimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]imidazo[4,5-b]quinoxaline;3-heptyl-2-[(1-methyl-5-phenylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole;3-heptyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole;4-methylbenzenesulfonate;3-methyl-2-[(1-methyl-5-phenylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole;3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole;bis(trifluoromethanesulfonate);1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole;1,2,4-trimethyl-6-[(1,4,6-trimethylpyrimidin-2-ylidene)methyl]pyrimidin-1-ium;dihexafluorophosphate;triiodide
CID 159348763
1,1-difluoroethylbenzene;1,1-difluoroethylbenzene;3,5-dimethylbenzene-4-ide-1-carbonitrile;1,2-dimethyl-4,5-bis(trifluoromethyl)benzene;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethylphenanthro[9,10-d]imidazole;5,6-dimethyl-1,10-phenanthroline;2-ethynyl-4-methylbenzonitrile;methane;4-methyl-1,2-bis(trifluoromethyl)benzene;9-methylcarbazole;4-methyldibenzothiophene;3-methyl-8H-1,7-naphthyridin-8-ide;6-methylphenanthridine;3-methylquinoline;2-methyl-5H-quinolin-5-ide;methylsulfonylbenzene;tungsten
CID 160193026
1,1-difluoroethylbenzene;1,1-difluoroethylbenzene;2-(1,1-difluoroethyl)-4-methyl-1-(trifluoromethyl)benzene;3,5-dimethylbenzene-4-ide-1-carbonitrile;1,2-dimethyl-4,5-bis(trifluoromethyl)benzene;3,7-dimethylimidazo[4,5-f]benzimidazole;5,6-dimethyl-1,10-phenanthroline;2-ethynyl-4-methylbenzonitrile;4-methyldibenzothiophene;3-methyl-8H-1,6-naphthyridin-8-ide;6-methylphenanthridine;3-methylquinoline;methylsulfonylbenzene;tungsten
CID 161130567
5-[5-[3-(Benzenesulfonyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3-bis(10-phenylphenazin-5-yl)phenyl]-10-phenylphenazine;9-[2,3-bis(3,6-diphenylcarbazol-9-yl)-5-[4-pyridin-2-yl-2,5-bis(trifluoromethyl)phenyl]phenyl]-3,6-diphenylcarbazole;9-[2,3-bis(3,6-diphenylcarbazol-9-yl)-5-[4-pyridin-3-yl-2,5-bis(trifluoromethyl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 161256499
1,1-difluoroethylbenzene;1,1-difluoroethylbenzene;2-(1,1-difluoroethyl)-4-methyl-1-(trifluoromethyl)benzene;3,5-dimethylbenzene-4-ide-1-carbonitrile;1,2-dimethyl-4,5-bis(trifluoromethyl)benzene;3,7-dimethylimidazo[4,5-f]benzimidazole;5,6-dimethyl-1,10-phenanthroline;1,2-dimethyl-4-(trifluoromethyl)benzene-6-ide;2-ethynyl-4-methylbenzonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;3-methyl-8H-1,7-naphthyridin-8-ide;6-methylphenanthridine;2-methylphenanthro[9,10-d]imidazol-1-ide;9-methylpyrido[2,3-b]indole;3-methylquinoline;2-methyl-5H-quinolin-5-ide;methylsulfonylbenzene;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tungsten
CID 162093370
10-[4-[9-[4-(5,5-Dioxophenothiazin-10-yl)phenyl]-10-phenylacridin-9-yl]phenyl]phenothiazine 5,5-dioxide;10-[4-[4-(9,9-diphenylacridin-10-yl)-2-methylphenyl]-3-methylphenyl]-9,9-diphenylacridine;10-[3-(9,9-diphenylacridin-10-yl)phenyl]-9,9-diphenylacridine;10-phenyl-9,9-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]acridine;10-phenyl-9,9-bis(4-pyridin-4-ylphenyl)acridine;10-phenyl-9,9-bis[4-(trifluoromethyl)phenyl]acridine
CID 168403549
Tetrakis(3-(5-imidazol-1-ylthiophen-2-yl)-1,10-phenanthroline);octahydrate
CID 139091898
8-[4,6-Bis[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58058978
8-[2,4,5-Trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58059125
8-[6-[6-[5-[2,3,7-Trimethyl-1,9-diphenyl-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]dibenzothiophen-4-yl]pyrido[3,2-b]indol-8-yl]-2-pyridinyl]-2-pyridinyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58099641
5-[3-(3,4-Dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 66585312

Frequently Asked Questions

What is the IUPAC name of 10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?
The IUPAC name of 10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide (CID 157228634) is 10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide.
What is the SMILES notation for 10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?
The canonical SMILES for 10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide is CCc1nc2ccc(-[n+]3c[n+](-c4ccccc4)c[n+](-c4ccccc4)c3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3c2n1-c1ccccc1S3(=O)=O.CCc1nc2ccc(-c3ccncc3)c3c2n1-c1ccccc1S3(=O)=O.
What is the InChIKey of 10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?
The InChIKey is XBIRFNPNSRJZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O2S.C33H24N2O2S.C31H22N2O2S2.C30H24N5O2S.C20H15N3O2S/c1-2-31-34-26-20-19-23(33-32(26)36(31)29-13-7-8-14-30(29)39(33,37)38)21-15-17-22(18-16-21)35-27-11-5-3-9-24(27)25-10-4-6-12-28(25)35;1-2-31-34-28-18-17-27(33-32(28)35(31)29-15-9-10-16-30(29)38(33,36)37)26-20-24(22-11-5-3-6-12-22)19-25(21-26)23-13-7-4-8-14-23;1-2-29-32-24-17-16-23(31-30(24)33(29)25-10-6-7-11-28(25)37(31,34)35)20-12-14-22(15-13-20)27-19-18-26(36-27)21-8-4-3-5-9-21;1-2-28-31-24-17-18-26(30-29(24)35(28)25-15-9-10-16-27(25)38(30,36)37)34-20-32(22-11-5-3-6-12-22)19-33(21-34)23-13-7-4-8-14-23;1-2-18-22-15-8-7-14(13-9-11-21-12-10-13)20-19(15)23(18)16-5-3-4-6-17(16)26(20,24)25/h3-20H,2H2,1H3;3-21H,2H2,1H3;3-19H,2H2,1H3;3-21H,2H2,1H3;3-12H,2H2,1H3/q;;;+3;.
What are the key properties of 10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?
10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 2436.98 g/mol, XLogP of 30.39, 17 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-carbazol-9-ylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenylphenyl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;10-(3,5-diphenyl-1,3,5-triazine-1,3,5-triium-1-yl)-15-ethyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-ethyl-10-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 157228634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).