5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

C121H77N9O8S5 — CID 158909004

IUPAC5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
SMILESO=S1(=O)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=S1(=O)c2cc(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=S1(=O)c2cc(-c3ccccc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=S1(=O)c2cc(-c3ccncc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32
InChIInChI=1S/C37H24N2O2S.C35H22N2O2S2.C25H16N2O2S.C24H15N3O2S/c40-42(41)34-18-10-17-32-36(34)39(37(38-32)27-15-8-3-9-16-27)33-20-19-28(24-35(33)42)31-22-29(25-11-4-1-5-12-25)21-30(23-31)26-13-6-2-7-14-26;38-41(39)32-13-7-12-28-34(32)37(35(36-28)26-10-5-2-6-11-26)29-19-18-27(22-33(29)41)23-14-16-25(17-15-23)31-21-20-30(40-31)24-8-3-1-4-9-24;28-30(29)22-13-7-12-20-24(22)27(25(26-20)18-10-5-2-6-11-18)21-15-14-19(16-23(21)30)17-8-3-1-4-9-17;28-30(29)21-8-4-7-19-23(21)27(24(26-19)17-5-2-1-3-6-17)20-10-9-18(15-22(20)30)16-11-13-25-14-12-16/h1-24H;1-22H;1-16H;1-15H
InChIKeyJGKDJUNHTQPEOZ-UHFFFAOYSA-N
MW1945.34 g/mol
LogP28.15
Rot. Bonds12

About 5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 158909004) has the molecular formula C121H77N9O8S5 and a molecular weight of 1945.34 g/mol. Its IUPAC name is 5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

Compound Name5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
PubChem CID158909004
Molecular FormulaC121H77N9O8S5
Molecular Weight1945.34 g/mol
Exact Mass1943.45
IUPAC Name5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
SMILESO=S1(=O)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=S1(=O)c2cc(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=S1(=O)c2cc(-c3ccccc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=S1(=O)c2cc(-c3ccncc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32
InChIInChI=1S/C37H24N2O2S.C35H22N2O2S2.C25H16N2O2S.C24H15N3O2S/c40-42(41)34-18-10-17-32-36(34)39(37(38-32)27-15-8-3-9-16-27)33-20-19-28(24-35(33)42)31-22-29(25-11-4-1-5-12-25)21-30(23-31)26-13-6-2-7-14-26;38-41(39)32-13-7-12-28-34(32)37(35(36-28)26-10-5-2-6-11-26)29-19-18-27(22-33(29)41)23-14-16-25(17-15-23)31-21-20-30(40-31)24-8-3-1-4-9-24;28-30(29)22-13-7-12-20-24(22)27(25(26-20)18-10-5-2-6-11-18)21-15-14-19(16-23(21)30)17-8-3-1-4-9-17;28-30(29)21-8-4-7-19-23(21)27(24(26-19)17-5-2-1-3-6-17)20-10-9-18(15-22(20)30)16-11-13-25-14-12-16/h1-24H;1-22H;1-16H;1-15H
InChIKeyJGKDJUNHTQPEOZ-UHFFFAOYSA-N
XLogP28.15
TPSA220.73 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001945.34
LogP ≤ 528.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
The IUPAC name of 5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (CID 158909004) is 5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.
What is the SMILES notation for 5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
The canonical SMILES for 5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is O=S1(=O)c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=S1(=O)c2cc(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=S1(=O)c2cc(-c3ccccc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.O=S1(=O)c2cc(-c3ccncc3)ccc2-n2c(-c3ccccc3)nc3cccc1c32.
What is the InChIKey of 5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
The InChIKey is JGKDJUNHTQPEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2O2S.C35H22N2O2S2.C25H16N2O2S.C24H15N3O2S/c40-42(41)34-18-10-17-32-36(34)39(37(38-32)27-15-8-3-9-16-27)33-20-19-28(24-35(33)42)31-22-29(25-11-4-1-5-12-25)21-30(23-31)26-13-6-2-7-14-26;38-41(39)32-13-7-12-28-34(32)37(35(36-28)26-10-5-2-6-11-26)29-19-18-27(22-33(29)41)23-14-16-25(17-15-23)31-21-20-30(40-31)24-8-3-1-4-9-24;28-30(29)22-13-7-12-20-24(22)27(25(26-20)18-10-5-2-6-11-18)21-15-14-19(16-23(21)30)17-8-3-1-4-9-17;28-30(29)21-8-4-7-19-23(21)27(24(26-19)17-5-2-1-3-6-17)20-10-9-18(15-22(20)30)16-11-13-25-14-12-16/h1-24H;1-22H;1-16H;1-15H.
What are the key properties of 5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 1945.34 g/mol, XLogP of 28.15, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-diphenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;5-(3,5-diphenylphenyl)-15-phenyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-[4-(5-phenylthiophen-2-yl)phenyl]-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide;15-phenyl-5-pyridin-4-yl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 158909004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).