9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene

C30H21IS — CID 122386522

IUPAC9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene
SMILESCc1ccc(C2=C(I)c3ccccc3C(c3ccccc3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C30H21IS/c1-19-15-17-21(18-16-19)27-29(31)23-12-6-5-11-22(23)26(20-9-3-2-4-10-20)28-24-13-7-8-14-25(24)32-30(27)28/h2-18,26H,1H3
InChIKeyRQXGSCFXHXHNKE-UHFFFAOYSA-N
MW540.47 g/mol
LogP9.05
Rot. Bonds2

About 9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene

9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene (PubChem CID 122386522) has the molecular formula C30H21IS and a molecular weight of 540.47 g/mol. Its IUPAC name is 9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene.

Molecular Properties

Compound Name9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene
PubChem CID122386522
Molecular FormulaC30H21IS
Molecular Weight540.47 g/mol
Exact Mass540.04
IUPAC Name9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene
SMILESCc1ccc(C2=C(I)c3ccccc3C(c3ccccc3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C30H21IS/c1-19-15-17-21(18-16-19)27-29(31)23-12-6-5-11-22(23)26(20-9-3-2-4-10-20)28-24-13-7-8-14-25(24)32-30(27)28/h2-18,26H,1H3
InChIKeyRQXGSCFXHXHNKE-UHFFFAOYSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene?
The IUPAC name of 9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene (CID 122386522) is 9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene.
What is the SMILES notation for 9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene?
The canonical SMILES for 9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene is Cc1ccc(C2=C(I)c3ccccc3C(c3ccccc3)c3c2sc2ccccc32)cc1.
What is the InChIKey of 9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene?
The InChIKey is RQXGSCFXHXHNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21IS/c1-19-15-17-21(18-16-19)27-29(31)23-12-6-5-11-22(23)26(20-9-3-2-4-10-20)28-24-13-7-8-14-25(24)32-30(27)28/h2-18,26H,1H3.
What are the key properties of 9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene?
9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene has a molecular weight of 540.47 g/mol, XLogP of 9.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene is sourced from PubChem (CID 122386522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).