2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine

C166H114N8O9S4 — CID 161432494

IUPAC2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2S(=O)(=O)c2ccc(N3c4ccccc4-c4cccc5cccc3c45)cc21.CC1(C)c2cc(N3c4ccccc4-c4cccc5cccc3c45)ccc2S(=O)(=O)c2ccc(-n3c4ccccc4c4ccccc43)cc21.O=S1(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2-c2cc(N3c4ccccc4-c4cccc5cccc3c45)ccc21.O=S1(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2Oc2cc(N3c4ccccc4-c4cccc5cccc3c45)ccc21
InChIInChI=1S/C43H30N2O2S.C43H32N2O2S.C40H26N2O3S.C40H26N2O2S/c1-43(2)34-25-28(44-36-17-6-3-13-30(36)31-14-4-7-18-37(31)44)21-23-40(34)48(46,47)41-24-22-29(26-35(41)43)45-38-19-8-5-15-32(38)33-16-9-11-27-12-10-20-39(45)42(27)33;1-43(2)36-27-32(44(30-15-5-3-6-16-30)31-17-7-4-8-18-31)23-25-40(36)48(46,47)41-26-24-33(28-37(41)43)45-38-21-10-9-19-34(38)35-20-11-13-29-14-12-22-39(45)42(29)35;43-46(44)38-23-21-30(41(28-13-3-1-4-14-28)29-15-5-2-6-16-29)25-36(38)45-37-26-31(22-24-39(37)46)42-34-19-8-7-17-32(34)33-18-9-11-27-12-10-20-35(42)40(27)33;43-45(44)38-23-21-30(41(28-13-3-1-4-14-28)29-15-5-2-6-16-29)25-34(38)35-26-31(22-24-39(35)45)42-36-19-8-7-17-32(36)33-18-9-11-27-12-10-20-37(42)40(27)33/h3-26H,1-2H3;3-28H,1-2H3;1-26H;1-26H
InChIKeyVYEZUMKAPCCJCZ-UHFFFAOYSA-N
MW2493.05 g/mol
LogP43.36
Rot. Bonds14

About 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine

2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine (PubChem CID 161432494) has the molecular formula C166H114N8O9S4 and a molecular weight of 2493.05 g/mol. Its IUPAC name is 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine.

Molecular Properties

Compound Name2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine
PubChem CID161432494
Molecular FormulaC166H114N8O9S4
Molecular Weight2493.05 g/mol
Exact Mass2490.76
IUPAC Name2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2S(=O)(=O)c2ccc(N3c4ccccc4-c4cccc5cccc3c45)cc21.CC1(C)c2cc(N3c4ccccc4-c4cccc5cccc3c45)ccc2S(=O)(=O)c2ccc(-n3c4ccccc4c4ccccc43)cc21.O=S1(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2-c2cc(N3c4ccccc4-c4cccc5cccc3c45)ccc21.O=S1(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2Oc2cc(N3c4ccccc4-c4cccc5cccc3c45)ccc21
InChIInChI=1S/C43H30N2O2S.C43H32N2O2S.C40H26N2O3S.C40H26N2O2S/c1-43(2)34-25-28(44-36-17-6-3-13-30(36)31-14-4-7-18-37(31)44)21-23-40(34)48(46,47)41-24-22-29(26-35(41)43)45-38-19-8-5-15-32(38)33-16-9-11-27-12-10-20-39(45)42(27)33;1-43(2)36-27-32(44(30-15-5-3-6-16-30)31-17-7-4-8-18-31)23-25-40(36)48(46,47)41-26-24-33(28-37(41)43)45-38-21-10-9-19-34(38)35-20-11-13-29-14-12-22-39(45)42(29)35;43-46(44)38-23-21-30(41(28-13-3-1-4-14-28)29-15-5-2-6-16-29)25-36(38)45-37-26-31(22-24-39(37)46)42-34-19-8-7-17-32(34)33-18-9-11-27-12-10-20-35(42)40(27)33;43-45(44)38-23-21-30(41(28-13-3-1-4-14-28)29-15-5-2-6-16-29)25-34(38)35-26-31(22-24-39(35)45)42-36-19-8-7-17-32(36)33-18-9-11-27-12-10-20-37(42)40(27)33/h3-26H,1-2H3;3-28H,1-2H3;1-26H;1-26H
InChIKeyVYEZUMKAPCCJCZ-UHFFFAOYSA-N
XLogP43.36
TPSA173.40 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms187
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002493.05
LogP ≤ 543.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine?
The IUPAC name of 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine (CID 161432494) is 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine.
What is the SMILES notation for 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine?
The canonical SMILES for 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2S(=O)(=O)c2ccc(N3c4ccccc4-c4cccc5cccc3c45)cc21.CC1(C)c2cc(N3c4ccccc4-c4cccc5cccc3c45)ccc2S(=O)(=O)c2ccc(-n3c4ccccc4c4ccccc43)cc21.O=S1(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2-c2cc(N3c4ccccc4-c4cccc5cccc3c45)ccc21.O=S1(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2Oc2cc(N3c4ccccc4-c4cccc5cccc3c45)ccc21.
What is the InChIKey of 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine?
The InChIKey is VYEZUMKAPCCJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2O2S.C43H32N2O2S.C40H26N2O3S.C40H26N2O2S/c1-43(2)34-25-28(44-36-17-6-3-13-30(36)31-14-4-7-18-37(31)44)21-23-40(34)48(46,47)41-24-22-29(26-35(41)43)45-38-19-8-5-15-32(38)33-16-9-11-27-12-10-20-39(45)42(27)33;1-43(2)36-27-32(44(30-15-5-3-6-16-30)31-17-7-4-8-18-31)23-25-40(36)48(46,47)41-26-24-33(28-37(41)43)45-38-21-10-9-19-34(38)35-20-11-13-29-14-12-22-39(45)42(29)35;43-46(44)38-23-21-30(41(28-13-3-1-4-14-28)29-15-5-2-6-16-29)25-36(38)45-37-26-31(22-24-39(37)46)42-34-19-8-7-17-32(34)33-18-9-11-27-12-10-20-35(42)40(27)33;43-45(44)38-23-21-30(41(28-13-3-1-4-14-28)29-15-5-2-6-16-29)25-34(38)35-26-31(22-24-39(35)45)42-36-19-8-7-17-32(36)33-18-9-11-27-12-10-20-37(42)40(27)33/h3-26H,1-2H3;3-28H,1-2H3;1-26H;1-26H.
What are the key properties of 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine?
2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine has a molecular weight of 2493.05 g/mol, XLogP of 43.36, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-7-carbazol-9-yl-9,9-dimethylthioxanthene 10,10-dioxide;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-9,9-dimethyl-10,10-dioxo-N,N-diphenylthioxanthen-2-amine;8-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-5,5-dioxo-N,N-diphenyldibenzothiophen-2-amine;7-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-10,10-dioxo-N,N-diphenylphenoxathiin-3-amine is sourced from PubChem (CID 161432494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).