6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene

C30H27I — CID 174350479

IUPAC6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene
SMILESC=CCC1=Cc2ccc(-c3ccc(C#Cc4ccc(C(C)CC)c(I)c4)cc3)cc2C1
InChIInChI=1S/C30H27I/c1-4-6-24-17-26-14-15-27(20-28(26)18-24)25-12-9-22(10-13-25)7-8-23-11-16-29(21(3)5-2)30(31)19-23/h4,9-17,19-21H,1,5-6,18H2,2-3H3
InChIKeyJQJIRMRUUDYVHI-UHFFFAOYSA-N
MW514.45 g/mol
LogP8.39
Rot. Bonds5

About 6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene

6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene (PubChem CID 174350479) has the molecular formula C30H27I and a molecular weight of 514.45 g/mol. Its IUPAC name is 6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene.

Molecular Properties

Compound Name6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene
PubChem CID174350479
Molecular FormulaC30H27I
Molecular Weight514.45 g/mol
Exact Mass514.12
IUPAC Name6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene
SMILESC=CCC1=Cc2ccc(-c3ccc(C#Cc4ccc(C(C)CC)c(I)c4)cc3)cc2C1
InChIInChI=1S/C30H27I/c1-4-6-24-17-26-14-15-27(20-28(26)18-24)25-12-9-22(10-13-25)7-8-23-11-16-29(21(3)5-2)30(31)19-23/h4,9-17,19-21H,1,5-6,18H2,2-3H3
InChIKeyJQJIRMRUUDYVHI-UHFFFAOYSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.45
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene?
The IUPAC name of 6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene (CID 174350479) is 6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene.
What is the SMILES notation for 6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene?
The canonical SMILES for 6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene is C=CCC1=Cc2ccc(-c3ccc(C#Cc4ccc(C(C)CC)c(I)c4)cc3)cc2C1.
What is the InChIKey of 6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene?
The InChIKey is JQJIRMRUUDYVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27I/c1-4-6-24-17-26-14-15-27(20-28(26)18-24)25-12-9-22(10-13-25)7-8-23-11-16-29(21(3)5-2)30(31)19-23/h4,9-17,19-21H,1,5-6,18H2,2-3H3.
What are the key properties of 6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene?
6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene has a molecular weight of 514.45 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-butan-2-yl-3-iodophenyl)ethynyl]phenyl]-2-prop-2-enyl-1H-indene is sourced from PubChem (CID 174350479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).