7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene

C18H10S2 — CID 11536607

IUPAC7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene
SMILESc1cc2c(ccc3cc4c(ccc5sccc54)cc32)s1
InChIInChI=1S/C18H10S2/c1-3-17-13(5-7-19-17)15-10-12-2-4-18-14(6-8-20-18)16(12)9-11(1)15/h1-10H
InChIKeySQNSILQPWBRFER-UHFFFAOYSA-N
MW290.41 g/mol
LogP6.42
Rot. Bonds

About 7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene

7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene (PubChem CID 11536607) has the molecular formula C18H10S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene.

Molecular Properties

Compound Name7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene
PubChem CID11536607
Molecular FormulaC18H10S2
Molecular Weight290.41 g/mol
Exact Mass290.02
IUPAC Name7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene
SMILESc1cc2c(ccc3cc4c(ccc5sccc54)cc32)s1
InChIInChI=1S/C18H10S2/c1-3-17-13(5-7-19-17)15-10-12-2-4-18-14(6-8-20-18)16(12)9-11(1)15/h1-10H
InChIKeySQNSILQPWBRFER-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
The IUPAC name of 7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene (CID 11536607) is 7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene.
What is the SMILES notation for 7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
The canonical SMILES for 7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene is c1cc2c(ccc3cc4c(ccc5sccc54)cc32)s1.
What is the InChIKey of 7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
The InChIKey is SQNSILQPWBRFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10S2/c1-3-17-13(5-7-19-17)15-10-12-2-4-18-14(6-8-20-18)16(12)9-11(1)15/h1-10H.
What are the key properties of 7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene?
7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene has a molecular weight of 290.41 g/mol, XLogP of 6.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),5,9,12,14(18),15,19-nonaene is sourced from PubChem (CID 11536607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).