7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene

C24H16SSe — CID 166512601

IUPAC7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
SMILESCc1cc2cc3cc4cc5sc(C6=CC=CC6)cc5cc4cc3cc2[se]1
InChIInChI=1S/C24H16SSe/c1-14-6-21-10-17-7-18-11-23-20(12-22(25-23)15-4-2-3-5-15)9-16(18)8-19(17)13-24(21)26-14/h2-4,6-13H,5H2,1H3
InChIKeyKDZKYXQEGMPNTO-UHFFFAOYSA-N
MW415.42 g/mol
LogP7.07
Rot. Bonds1

About 7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene

7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene (PubChem CID 166512601) has the molecular formula C24H16SSe and a molecular weight of 415.42 g/mol. Its IUPAC name is 7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene.

Molecular Properties

Compound Name7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
PubChem CID166512601
Molecular FormulaC24H16SSe
Molecular Weight415.42 g/mol
Exact Mass416.01
IUPAC Name7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene
SMILESCc1cc2cc3cc4cc5sc(C6=CC=CC6)cc5cc4cc3cc2[se]1
InChIInChI=1S/C24H16SSe/c1-14-6-21-10-17-7-18-11-23-20(12-22(25-23)15-4-2-3-5-15)9-16(18)8-19(17)13-24(21)26-14/h2-4,6-13H,5H2,1H3
InChIKeyKDZKYXQEGMPNTO-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The IUPAC name of 7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene (CID 166512601) is 7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene.
What is the SMILES notation for 7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The canonical SMILES for 7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene is Cc1cc2cc3cc4cc5sc(C6=CC=CC6)cc5cc4cc3cc2[se]1.
What is the InChIKey of 7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
The InChIKey is KDZKYXQEGMPNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16SSe/c1-14-6-21-10-17-7-18-11-23-20(12-22(25-23)15-4-2-3-5-15)9-16(18)8-19(17)13-24(21)26-14/h2-4,6-13H,5H2,1H3.
What are the key properties of 7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene?
7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene has a molecular weight of 415.42 g/mol, XLogP of 7.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopenta-1,3-dien-1-yl-17-methyl-6-thia-16-selenapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,17,19-nonaene is sourced from PubChem (CID 166512601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).