3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran

C29H18I2O — CID 138675204

IUPAC3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran
SMILESIC1=C(c2oc3ccccc3c2I)C(c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H18I2O/c30-26-21-15-7-9-17-23(21)29(19-11-3-1-4-12-19,20-13-5-2-6-14-20)25(26)28-27(31)22-16-8-10-18-24(22)32-28/h1-18H
InChIKeyNBYOHBYYYMBWFV-UHFFFAOYSA-N
MW636.27 g/mol
LogP8.69
Rot. Bonds3

About 3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran

3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran (PubChem CID 138675204) has the molecular formula C29H18I2O and a molecular weight of 636.27 g/mol. Its IUPAC name is 3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran.

Molecular Properties

Compound Name3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran
PubChem CID138675204
Molecular FormulaC29H18I2O
Molecular Weight636.27 g/mol
Exact Mass635.94
IUPAC Name3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran
SMILESIC1=C(c2oc3ccccc3c2I)C(c2ccccc2)(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H18I2O/c30-26-21-15-7-9-17-23(21)29(19-11-3-1-4-12-19,20-13-5-2-6-14-20)25(26)28-27(31)22-16-8-10-18-24(22)32-28/h1-18H
InChIKeyNBYOHBYYYMBWFV-UHFFFAOYSA-N
XLogP8.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.27
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[3,2-b]quinoline
CID 138661477
9,9-diphenylfluorene;methane
CID 145331804
9,9-diphenylfluorene;methane
CID 145140147
N-dibenzofuran-4-yl-N-(9,9-diphenylfluoren-3-yl)dibenzofuran-4-amine
CID 121424846
2-(2-chloro-9-phenylfluoren-9-yl)dibenzofuran
CID 142745507
N-[3-(7-phenylfluoreno[2,3-b][1]benzofuran-7-yl)phenyl]naphthalen-1-amine
CID 166924260
2-dibenzofuran-3-yl-4-phenyl-6-(9-phenylfluoren-9-yl)-1,3,5-triazine
CID 164821113
4-(4-dibenzofuran-2-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603028
N-dibenzofuran-3-yl-N-[9,9-diphenyl-6-(9-phenylfluoren-9-yl)fluoren-3-yl]dibenzofuran-3-amine
CID 140919850
N-[4-(10,10-diphenylindeno[1,2-b][1]benzofuran-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 156549425
2-dibenzofuran-3-yl-4-(9,9-diphenylfluoren-3-yl)-6-phenyl-1,3,5-triazine
CID 146648582
N-[4-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-4-amine
CID 121381379

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran?
The IUPAC name of 3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran (CID 138675204) is 3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran.
What is the SMILES notation for 3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran?
The canonical SMILES for 3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran is IC1=C(c2oc3ccccc3c2I)C(c2ccccc2)(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran?
The InChIKey is NBYOHBYYYMBWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18I2O/c30-26-21-15-7-9-17-23(21)29(19-11-3-1-4-12-19,20-13-5-2-6-14-20)25(26)28-27(31)22-16-8-10-18-24(22)32-28/h1-18H.
What are the key properties of 3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran?
3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran has a molecular weight of 636.27 g/mol, XLogP of 8.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-(3-iodo-1,1-diphenylinden-2-yl)-1-benzofuran is sourced from PubChem (CID 138675204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).