6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

C16H4I2O2S2 — CID 58224393

IUPAC6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESO=c1c2cc3c(cc2c2sc(I)cc12)c(=O)c1cc(I)sc13
InChIInChI=1S/C16H4I2O2S2/c17-11-4-10-14(20)6-2-8-5(1-7(6)15(10)21-11)13(19)9-3-12(18)22-16(8)9/h1-4H
InChIKeyPRWBWDJGZYCRRZ-UHFFFAOYSA-N
MW546.15 g/mol
LogP5.23
Rot. Bonds

About 6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione

6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (PubChem CID 58224393) has the molecular formula C16H4I2O2S2 and a molecular weight of 546.15 g/mol. Its IUPAC name is 6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.

Molecular Properties

Compound Name6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
PubChem CID58224393
Molecular FormulaC16H4I2O2S2
Molecular Weight546.15 g/mol
Exact Mass545.77
IUPAC Name6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESO=c1c2cc3c(cc2c2sc(I)cc12)c(=O)c1cc(I)sc13
InChIInChI=1S/C16H4I2O2S2/c17-11-4-10-14(20)6-2-8-5(1-7(6)15(10)21-11)13(19)9-3-12(18)22-16(8)9/h1-4H
InChIKeyPRWBWDJGZYCRRZ-UHFFFAOYSA-N
XLogP5.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.15
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione with MolForge

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Related Compounds

6,15-dibromo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224325
6,15-difluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224410
(18-hydrazinylidene-6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene)hydrazine
CID 123197189
6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224222
tricyclo[6.2.0.03,6]deca-1(8),2,6-triene-4,5,9,10-tetrone
CID 102324557
N-[[6,15-diiodo-18-(phenylhydrazinylidene)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]amino]aniline
CID 123270979
7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone
CID 59814102
6,7-diethyl-21-iodo-20-thiadecacyclo[25.6.2.02,11.04,9.012,32.015,31.018,30.019,23.024,29.028,33]pentatriaconta-1(33),2,4,6,8,10,12(32),13,15(31),16,18,21,23,25,27,29,34-heptadecaene
CID 163523967
2-iodo-4-methylthioxanthen-9-one
CID 145386741
4-(bromomethyl)-7-ethyl-2-iodo-1-benzothiophene
CID 130956704
2,4-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130941735
2-iodo-7-methoxy-1-benzothiophene-4-carbaldehyde
CID 131145576

Frequently Asked Questions

What is the IUPAC name of 6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The IUPAC name of 6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (CID 58224393) is 6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.
What is the SMILES notation for 6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The canonical SMILES for 6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is O=c1c2cc3c(cc2c2sc(I)cc12)c(=O)c1cc(I)sc13.
What is the InChIKey of 6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The InChIKey is PRWBWDJGZYCRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4I2O2S2/c17-11-4-10-14(20)6-2-8-5(1-7(6)15(10)21-11)13(19)9-3-12(18)22-16(8)9/h1-4H.
What are the key properties of 6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione has a molecular weight of 546.15 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-diiodo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is sourced from PubChem (CID 58224393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).