3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C34H30N2O6S — CID 71483633

IUPAC3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESCOc1cc(-n2c3ccccc3c3sc4c5ccccc5n(-c5cc(OC)c(OC)c(OC)c5)c4c32)cc(OC)c1OC
InChIInChI=1S/C34H30N2O6S/c1-37-25-15-19(16-26(38-2)31(25)41-5)35-23-13-9-7-11-21(23)33-29(35)30-34(43-33)22-12-8-10-14-24(22)36(30)20-17-27(39-3)32(42-6)28(18-20)40-4/h7-18H,1-6H3
InChIKeyMFJIGQNNUBUYOX-UHFFFAOYSA-N
MW594.69 g/mol
LogP7.99
Rot. Bonds8

About 3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 71483633) has the molecular formula C34H30N2O6S and a molecular weight of 594.69 g/mol. Its IUPAC name is 3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID71483633
Molecular FormulaC34H30N2O6S
Molecular Weight594.69 g/mol
Exact Mass594.18
IUPAC Name3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESCOc1cc(-n2c3ccccc3c3sc4c5ccccc5n(-c5cc(OC)c(OC)c(OC)c5)c4c32)cc(OC)c1OC
InChIInChI=1S/C34H30N2O6S/c1-37-25-15-19(16-26(38-2)31(25)41-5)35-23-13-9-7-11-21(23)33-29(35)30-34(43-33)22-12-8-10-14-24(22)36(30)20-17-27(39-3)32(42-6)28(18-20)40-4/h7-18H,1-6H3
InChIKeyMFJIGQNNUBUYOX-UHFFFAOYSA-N
XLogP7.99
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 71483633) is 3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is COc1cc(-n2c3ccccc3c3sc4c5ccccc5n(-c5cc(OC)c(OC)c(OC)c5)c4c32)cc(OC)c1OC.
What is the InChIKey of 3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is MFJIGQNNUBUYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6S/c1-37-25-15-19(16-26(38-2)31(25)41-5)35-23-13-9-7-11-21(23)33-29(35)30-34(43-33)22-12-8-10-14-24(22)36(30)20-17-27(39-3)32(42-6)28(18-20)40-4/h7-18H,1-6H3.
What are the key properties of 3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 594.69 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-bis(3,4,5-trimethoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 71483633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).