pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol

C28H24S4 — CID 102206746

IUPACpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol
SMILESSc1c2cccc1Cc1cccc(c1S)Cc1cccc(c1S)Cc1cccc(c1S)C2
InChIInChI=1S/C28H24S4/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30/h1-12,29-32H,13-16H2
InChIKeyVJUJWNXAFWZHGY-UHFFFAOYSA-N
MW488.77 g/mol
LogP7.52
Rot. Bonds

About pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol

pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol (PubChem CID 102206746) has the molecular formula C28H24S4 and a molecular weight of 488.77 g/mol. Its IUPAC name is pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol.

Molecular Properties

Compound Namepentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol
PubChem CID102206746
Molecular FormulaC28H24S4
Molecular Weight488.77 g/mol
Exact Mass488.08
IUPAC Namepentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol
SMILESSc1c2cccc1Cc1cccc(c1S)Cc1cccc(c1S)Cc1cccc(c1S)C2
InChIInChI=1S/C28H24S4/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30/h1-12,29-32H,13-16H2
InChIKeyVJUJWNXAFWZHGY-UHFFFAOYSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.77
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol?
The IUPAC name of pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol (CID 102206746) is pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol.
What is the SMILES notation for pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol?
The canonical SMILES for pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol is Sc1c2cccc1Cc1cccc(c1S)Cc1cccc(c1S)Cc1cccc(c1S)C2.
What is the InChIKey of pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol?
The InChIKey is VJUJWNXAFWZHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24S4/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30/h1-12,29-32H,13-16H2.
What are the key properties of pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol?
pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol has a molecular weight of 488.77 g/mol, XLogP of 7.52, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrathiol is sourced from PubChem (CID 102206746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).