3,19-bis(4-methoxyphenyl)-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

C30H22N2O2S — CID 71483481

IUPAC3,19-bis(4-methoxyphenyl)-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
SMILESCOc1ccc(-n2c3ccccc3c3sc4c5ccccc5n(-c5ccc(OC)cc5)c4c32)cc1
InChIInChI=1S/C30H22N2O2S/c1-33-21-15-11-19(12-16-21)31-25-9-5-3-7-23(25)29-27(31)28-30(35-29)24-8-4-6-10-26(24)32(28)20-13-17-22(34-2)18-14-20/h3-18H,1-2H3
InChIKeyGQVPHMMBWMFUSS-UHFFFAOYSA-N
MW474.59 g/mol
LogP7.96
Rot. Bonds4

About 3,19-bis(4-methoxyphenyl)-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(4-methoxyphenyl)-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 71483481) has the molecular formula C30H22N2O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3,19-bis(4-methoxyphenyl)-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(4-methoxyphenyl)-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 CID71483481
Molecular FormulaC30H22N2O2S
Molecular Weight474.59 g/mol
Exact Mass474.14
IUPAC Name3,19-bis(4-methoxyphenyl)-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
SMILESCOc1ccc(-n2c3ccccc3c3sc4c5ccccc5n(-c5ccc(OC)cc5)c4c32)cc1
InChIInChI=1S/C30H22N2O2S/c1-33-21-15-11-19(12-16-21)31-25-9-5-3-7-23(25)29-27(31)28-30(35-29)24-8-4-6-10-26(24)32(28)20-13-17-22(34-2)18-14-20/h3-18H,1-2H3
InChIKeyGQVPHMMBWMFUSS-UHFFFAOYSA-N
XLogP7.96
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,19-bis(4-methoxyphenyl)-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,19-bis(4-methoxyphenyl)-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(4-methoxyphenyl)-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 71483481) is 3,19-bis(4-methoxyphenyl)-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(4-methoxyphenyl)-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(4-methoxyphenyl)-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 COc1ccc(-n2c3ccccc3c3sc4c5ccccc5n(-c5ccc(OC)cc5)c4c32)cc1.
What is the InChIKey of 3,19-bis(4-methoxyphenyl)-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 GQVPHMMBWMFUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O2S/c1-33-21-15-11-19(12-16-21)31-25-9-5-3-7-23(25)29-27(31)28-30(35-29)24-8-4-6-10-26(24)32(28)20-13-17-22(34-2)18-14-20/h3-18H,1-2H3.
What are the key properties of 3,19-bis(4-methoxyphenyl)-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(4-methoxyphenyl)-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 474.59 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-bis(4-methoxyphenyl)-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 71483481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).