5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione

C32H18O2S2 — CID 122233011

IUPAC5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione
SMILESO=C1C(=O)C2c3ccc4cc(-c5ccccc5)sc4c3C1c1ccc3cc(-c4ccccc4)sc3c12
InChIInChI=1S/C32H18O2S2/c33-29-25-22-14-12-20-16-24(18-9-5-2-6-10-18)36-32(20)28(22)26(30(29)34)21-13-11-19-15-23(35-31(19)27(21)25)17-7-3-1-4-8-17/h1-16,25-26H
InChIKeyNYMCSPYOADZCBN-UHFFFAOYSA-N
MW498.63 g/mol
LogP8.18
Rot. Bonds2

About 5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione

5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione (PubChem CID 122233011) has the molecular formula C32H18O2S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione.

Molecular Properties

Compound Name5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione
PubChem CID122233011
Molecular FormulaC32H18O2S2
Molecular Weight498.63 g/mol
Exact Mass498.07
IUPAC Name5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione
SMILESO=C1C(=O)C2c3ccc4cc(-c5ccccc5)sc4c3C1c1ccc3cc(-c4ccccc4)sc3c12
InChIInChI=1S/C32H18O2S2/c33-29-25-22-14-12-20-16-24(18-9-5-2-6-10-18)36-32(20)28(22)26(30(29)34)21-13-11-19-15-23(35-31(19)27(21)25)17-7-3-1-4-8-17/h1-16,25-26H
InChIKeyNYMCSPYOADZCBN-UHFFFAOYSA-N
XLogP8.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione?
The IUPAC name of 5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione (CID 122233011) is 5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione.
What is the SMILES notation for 5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione?
The canonical SMILES for 5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione is O=C1C(=O)C2c3ccc4cc(-c5ccccc5)sc4c3C1c1ccc3cc(-c4ccccc4)sc3c12.
What is the InChIKey of 5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione?
The InChIKey is NYMCSPYOADZCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18O2S2/c33-29-25-22-14-12-20-16-24(18-9-5-2-6-10-18)36-32(20)28(22)26(30(29)34)21-13-11-19-15-23(35-31(19)27(21)25)17-7-3-1-4-8-17/h1-16,25-26H.
What are the key properties of 5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione?
5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione has a molecular weight of 498.63 g/mol, XLogP of 8.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-diphenyl-4,14-dithiahexacyclo[9.9.2.02,10.03,7.012,20.013,17]docosa-2(10),3(7),5,8,12(20),13(17),15,18-octaene-21,22-dione is sourced from PubChem (CID 122233011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).