6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione

C28H16N2O2S2 — CID 163668574

IUPAC6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione
SMILESO=C1C2=C(CCc3nc(-c4ccccc4)sc32)C(=O)c2c1ccc1nc(-c3ccccc3)sc21
InChIInChI=1S/C28H16N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-11,13H,12,14H2
InChIKeyJAOGVMGYLWVLPT-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.87
Rot. Bonds2

About 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione

6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione (PubChem CID 163668574) has the molecular formula C28H16N2O2S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione.

Molecular Properties

Compound Name6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione
PubChem CID163668574
Molecular FormulaC28H16N2O2S2
Molecular Weight476.58 g/mol
Exact Mass476.07
IUPAC Name6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione
SMILESO=C1C2=C(CCc3nc(-c4ccccc4)sc32)C(=O)c2c1ccc1nc(-c3ccccc3)sc21
InChIInChI=1S/C28H16N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-11,13H,12,14H2
InChIKeyJAOGVMGYLWVLPT-UHFFFAOYSA-N
XLogP6.87
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 31425
CID 31425
CID 77380
CID 77380
CID 2324999
CID 2324999
CID 3278150
CID 3278150
CID 137659499
CID 137659499
CID 4089894
CID 4089894
CID 236922
CID 236922
CID 80930
CID 80930
CID 2891097
CID 2891097
CID 1040954
CID 1040954
CID 4250211
CID 4250211
CID 632070
CID 632070

Frequently Asked Questions

What is the IUPAC name of 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione?
The IUPAC name of 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione (CID 163668574) is 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione.
What is the SMILES notation for 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione?
The canonical SMILES for 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione is O=C1C2=C(CCc3nc(-c4ccccc4)sc32)C(=O)c2c1ccc1nc(-c3ccccc3)sc21.
What is the InChIKey of 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione?
The InChIKey is JAOGVMGYLWVLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O2S2/c31-23-18-12-14-20-26(34-28(30-20)16-9-5-2-6-10-16)22(18)24(32)17-11-13-19-25(21(17)23)33-27(29-19)15-7-3-1-4-8-15/h1-11,13H,12,14H2.
What are the key properties of 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione?
6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione has a molecular weight of 476.58 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-diphenyl-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),3(11),4(8),6,9,14(18),16-heptaene-2,12-dione is sourced from PubChem (CID 163668574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).