3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide

C52H34N2O2S — CID 71202877

IUPAC3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide
SMILESO=S1(=O)c2ccccc2-n2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccc4c(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cn1c4c32
InChIInChI=1S/C52H34N2O2S/c55-57(56)50-24-14-13-23-49(50)53-33-47(43-29-39(35-15-5-1-6-16-35)27-40(30-43)36-17-7-2-8-18-36)45-25-26-46-48(34-54(57)52(46)51(45)53)44-31-41(37-19-9-3-10-20-37)28-42(32-44)38-21-11-4-12-22-38/h1-34H
InChIKeyXUCGRWHSNKBAAJ-UHFFFAOYSA-N
MW750.92 g/mol
LogP13.14
Rot. Bonds6

About 3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide

3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide (PubChem CID 71202877) has the molecular formula C52H34N2O2S and a molecular weight of 750.92 g/mol. Its IUPAC name is 3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide.

Molecular Properties

Compound Name3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide
PubChem CID71202877
Molecular FormulaC52H34N2O2S
Molecular Weight750.92 g/mol
Exact Mass750.23
IUPAC Name3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide
SMILESO=S1(=O)c2ccccc2-n2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccc4c(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cn1c4c32
InChIInChI=1S/C52H34N2O2S/c55-57(56)50-24-14-13-23-49(50)53-33-47(43-29-39(35-15-5-1-6-16-35)27-40(30-43)36-17-7-2-8-18-36)45-25-26-46-48(34-54(57)52(46)51(45)53)44-31-41(37-19-9-3-10-20-37)28-42(32-44)38-21-11-4-12-22-38/h1-34H
InChIKeyXUCGRWHSNKBAAJ-UHFFFAOYSA-N
XLogP13.14
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide?
The IUPAC name of 3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide (CID 71202877) is 3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide.
What is the SMILES notation for 3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide?
The canonical SMILES for 3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide is O=S1(=O)c2ccccc2-n2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccc4c(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cn1c4c32.
What is the InChIKey of 3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide?
The InChIKey is XUCGRWHSNKBAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2O2S/c55-57(56)50-24-14-13-23-49(50)53-33-47(43-29-39(35-15-5-1-6-16-35)27-40(30-43)36-17-7-2-8-18-36)45-25-26-46-48(34-54(57)52(46)51(45)53)44-31-41(37-19-9-3-10-20-37)28-42(32-44)38-21-11-4-12-22-38/h1-34H.
What are the key properties of 3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide?
3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide has a molecular weight of 750.92 g/mol, XLogP of 13.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(3,5-diphenylphenyl)-17λ6-thia-1,10-diazapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-2,4(18),5,7(19),8,11,13,15-octaene 17,17-dioxide is sourced from PubChem (CID 71202877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).