bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium

C38H26IS2+ — CID 139728934

IUPACbis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium
SMILESc1ccc2c(Cc3csc([I+]c4cc(Cc5c6ccccc6cc6ccccc56)cs4)c3)c3ccccc3cc2c1
InChIInChI=1S/C38H26IS2/c1-5-13-31-27(9-1)21-28-10-2-6-14-32(28)35(31)17-25-19-37(40-23-25)39-38-20-26(24-41-38)18-36-33-15-7-3-11-29(33)22-30-12-4-8-16-34(30)36/h1-16,19-24H,17-18H2/q+1
InChIKeyKWEBGURMZSWXLU-UHFFFAOYSA-N
MW673.66 g/mol
LogP7.73
Rot. Bonds6

About bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium

bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium (PubChem CID 139728934) has the molecular formula C38H26IS2+ and a molecular weight of 673.66 g/mol. Its IUPAC name is bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium.

Molecular Properties

Compound Namebis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium
PubChem CID139728934
Molecular FormulaC38H26IS2+
Molecular Weight673.66 g/mol
Exact Mass673.05
IUPAC Namebis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium
SMILESc1ccc2c(Cc3csc([I+]c4cc(Cc5c6ccccc6cc6ccccc56)cs4)c3)c3ccccc3cc2c1
InChIInChI=1S/C38H26IS2/c1-5-13-31-27(9-1)21-28-10-2-6-14-32(28)35(31)17-25-19-37(40-23-25)39-38-20-26(24-41-38)18-36-33-15-7-3-11-29(33)22-30-12-4-8-16-34(30)36/h1-16,19-24H,17-18H2/q+1
InChIKeyKWEBGURMZSWXLU-UHFFFAOYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.66
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(anthracen-9-ylmethyl)anthracene;ethane
CID 91026872
anthracen-9-ylmethyloxidanium
CID 143222944
2,4-bis(anthracen-9-ylmethyl)benzene-1,3,5-triol
CID 20634059
9-[(anthracen-9-ylmethyldiselanyl)methyl]anthracene
CID 12570915
2-(anthracen-9-ylmethyl)benzene-1,4-diol
CID 15543617
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 160736098
2-(anthracen-9-ylmethyl)oxirane
CID 54367420
1,3-di(anthracen-9-yl)propan-2-ol
CID 14980286
9-(cyclohexylmethyl)anthracene
CID 173272896
9-(cycloheptylmethyl)anthracene
CID 173272889
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
3-anthracen-9-ylpropylphosphane
CID 155025823

Frequently Asked Questions

What is the IUPAC name of bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium?
The IUPAC name of bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium (CID 139728934) is bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium.
What is the SMILES notation for bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium?
The canonical SMILES for bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium is c1ccc2c(Cc3csc([I+]c4cc(Cc5c6ccccc6cc6ccccc56)cs4)c3)c3ccccc3cc2c1.
What is the InChIKey of bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium?
The InChIKey is KWEBGURMZSWXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26IS2/c1-5-13-31-27(9-1)21-28-10-2-6-14-32(28)35(31)17-25-19-37(40-23-25)39-38-20-26(24-41-38)18-36-33-15-7-3-11-29(33)22-30-12-4-8-16-34(30)36/h1-16,19-24H,17-18H2/q+1.
What are the key properties of bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium?
bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium has a molecular weight of 673.66 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(anthracen-9-ylmethyl)thiophen-2-yl]iodanium is sourced from PubChem (CID 139728934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).