11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

C30H18Se4 — CID 177484303

IUPAC11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESc1ccc([Se]c2c([Se]c3ccccc3)c3[se]c4ccccc4c3c3c2[se]c2ccccc23)cc1
InChIInChI=1S/C30H18Se4/c1-3-11-19(12-4-1)31-29-27-25(21-15-7-9-17-23(21)33-27)26-22-16-8-10-18-24(22)34-28(26)30(29)32-20-13-5-2-6-14-20/h1-18H
InChIKeyWIWOXXDBRUDGGE-UHFFFAOYSA-N
MW694.31 g/mol
LogP3.72
Rot. Bonds4

About 11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 177484303) has the molecular formula C30H18Se4 and a molecular weight of 694.31 g/mol. Its IUPAC name is 11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
PubChem CID177484303
Molecular FormulaC30H18Se4
Molecular Weight694.31 g/mol
Exact Mass697.81
IUPAC Name11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESc1ccc([Se]c2c([Se]c3ccccc3)c3[se]c4ccccc4c3c3c2[se]c2ccccc23)cc1
InChIInChI=1S/C30H18Se4/c1-3-11-19(12-4-1)31-29-27-25(21-15-7-9-17-23(21)33-27)26-22-16-8-10-18-24(22)34-28(26)30(29)32-20-13-5-2-6-14-20/h1-18H
InChIKeyWIWOXXDBRUDGGE-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.31
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The IUPAC name of 11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (CID 177484303) is 11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.
What is the SMILES notation for 11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The canonical SMILES for 11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is c1ccc([Se]c2c([Se]c3ccccc3)c3[se]c4ccccc4c3c3c2[se]c2ccccc23)cc1.
What is the InChIKey of 11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The InChIKey is WIWOXXDBRUDGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Se4/c1-3-11-19(12-4-1)31-29-27-25(21-15-7-9-17-23(21)33-27)26-22-16-8-10-18-24(22)34-28(26)30(29)32-20-13-5-2-6-14-20/h1-18H.
What are the key properties of 11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 694.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-bis(phenylselanyl)-9,14-diselenapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 177484303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).