2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene

C22H18S2 — CID 59188490

IUPAC2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
SMILESCc1cc2cc3c(C)c4cc5sc(C)cc5cc4c(C)c3cc2s1
InChIInChI=1S/C22H18S2/c1-11-5-15-7-17-13(3)20-10-22-16(6-12(2)24-22)8-18(20)14(4)19(17)9-21(15)23-11/h5-10H,1-4H3
InChIKeyNIBSTNYURHTDKU-UHFFFAOYSA-N
MW346.52 g/mol
LogP7.66
Rot. Bonds

About 2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene

2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene (PubChem CID 59188490) has the molecular formula C22H18S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene.

Molecular Properties

Compound Name2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
PubChem CID59188490
Molecular FormulaC22H18S2
Molecular Weight346.52 g/mol
Exact Mass346.08
IUPAC Name2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
SMILESCc1cc2cc3c(C)c4cc5sc(C)cc5cc4c(C)c3cc2s1
InChIInChI=1S/C22H18S2/c1-11-5-15-7-17-13(3)20-10-22-16(6-12(2)24-22)8-18(20)14(4)19(17)9-21(15)23-11/h5-10H,1-4H3
InChIKeyNIBSTNYURHTDKU-UHFFFAOYSA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
The IUPAC name of 2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene (CID 59188490) is 2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene.
What is the SMILES notation for 2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
The canonical SMILES for 2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene is Cc1cc2cc3c(C)c4cc5sc(C)cc5cc4c(C)c3cc2s1.
What is the InChIKey of 2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
The InChIKey is NIBSTNYURHTDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18S2/c1-11-5-15-7-17-13(3)20-10-22-16(6-12(2)24-22)8-18(20)14(4)19(17)9-21(15)23-11/h5-10H,1-4H3.
What are the key properties of 2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene has a molecular weight of 346.52 g/mol, XLogP of 7.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene is sourced from PubChem (CID 59188490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).