6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene

C18H10S2 — CID 145051419

IUPAC6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
SMILESc1cc2cc3c(ccc4cscc43)cc2c2cscc12
InChIInChI=1S/C18H10S2/c1-3-13-7-19-9-17(13)15-6-12-2-4-14-8-20-10-18(14)16(12)5-11(1)15/h1-10H
InChIKeyRQVIKUKHNWRKDK-UHFFFAOYSA-N
MW290.41 g/mol
LogP6.42
Rot. Bonds

About 6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene

6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene (PubChem CID 145051419) has the molecular formula C18H10S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene.

Molecular Properties

Compound Name6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
PubChem CID145051419
Molecular FormulaC18H10S2
Molecular Weight290.41 g/mol
Exact Mass290.02
IUPAC Name6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene
SMILESc1cc2cc3c(ccc4cscc43)cc2c2cscc12
InChIInChI=1S/C18H10S2/c1-3-13-7-19-9-17(13)15-6-12-2-4-14-8-20-10-18(14)16(12)5-11(1)15/h1-10H
InChIKeyRQVIKUKHNWRKDK-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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Related Compounds

tridecacyclo[24.20.2.02,25.04,45.07,44.09,42.010,39.012,37.015,36.017,34.018,31.020,29.023,28]octatetraconta-1(46),2(25),3,5,7,9,11,13,15,17,19,21,23,26,28,30,32,34,36,38,40,42,44,47-tetracosaene
CID 146014522
6,25-dithiaheptacyclo[15.11.0.02,14.03,11.04,8.020,28.023,27]octacosa-1(17),2(14),3(11),4,7,9,12,15,18,20(28),21,23,26-tridecaene
CID 53356114
1-bromothieno[3,4-g][2]benzothiole
CID 13237998
naphtho[1,2-b]phenanthrene
CID 5889
2,9-dimethylnaphtho[1,2-b]phenanthrene
CID 58426646
6,9,15,18-tetrathiahexacyclo[10.10.0.03,10.04,8.014,21.016,20]docosa-1,3(10),4,7,11,13,16,19,21-nonaene
CID 145051424
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
thieno[3,4-a]quinolizin-6-ium
CID 10616469
7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene
CID 58410823

Frequently Asked Questions

What is the IUPAC name of 6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
The IUPAC name of 6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene (CID 145051419) is 6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene.
What is the SMILES notation for 6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
The canonical SMILES for 6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene is c1cc2cc3c(ccc4cscc43)cc2c2cscc12.
What is the InChIKey of 6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
The InChIKey is RQVIKUKHNWRKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10S2/c1-3-13-7-19-9-17(13)15-6-12-2-4-14-8-20-10-18(14)16(12)5-11(1)15/h1-10H.
What are the key properties of 6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene?
6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-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 6,16-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4,7,9,12,14,17,19-nonaene is sourced from PubChem (CID 145051419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).