3-iodo-2,4,7-trimethyl-5-propylphenanthrene

C20H21I — CID 90296600

IUPAC3-iodo-2,4,7-trimethyl-5-propylphenanthrene
SMILESCCCc1cc(C)cc2ccc3cc(C)c(I)c(C)c3c12
InChIInChI=1S/C20H21I/c1-5-6-15-9-12(2)10-16-7-8-17-11-13(3)20(21)14(4)18(17)19(15)16/h7-11H,5-6H2,1-4H3
InChIKeyKXIHKYCIXGJAGM-UHFFFAOYSA-N
MW388.29 g/mol
LogP6.48
Rot. Bonds2

About 3-iodo-2,4,7-trimethyl-5-propylphenanthrene

3-iodo-2,4,7-trimethyl-5-propylphenanthrene (PubChem CID 90296600) has the molecular formula C20H21I and a molecular weight of 388.29 g/mol. Its IUPAC name is 3-iodo-2,4,7-trimethyl-5-propylphenanthrene.

Molecular Properties

Compound Name3-iodo-2,4,7-trimethyl-5-propylphenanthrene
PubChem CID90296600
Molecular FormulaC20H21I
Molecular Weight388.29 g/mol
Exact Mass388.07
IUPAC Name3-iodo-2,4,7-trimethyl-5-propylphenanthrene
SMILESCCCc1cc(C)cc2ccc3cc(C)c(I)c(C)c3c12
InChIInChI=1S/C20H21I/c1-5-6-15-9-12(2)10-16-7-8-17-11-13(3)20(21)14(4)18(17)19(15)16/h7-11H,5-6H2,1-4H3
InChIKeyKXIHKYCIXGJAGM-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2,4,7-trimethyl-5-propylphenanthrene?
The IUPAC name of 3-iodo-2,4,7-trimethyl-5-propylphenanthrene (CID 90296600) is 3-iodo-2,4,7-trimethyl-5-propylphenanthrene.
What is the SMILES notation for 3-iodo-2,4,7-trimethyl-5-propylphenanthrene?
The canonical SMILES for 3-iodo-2,4,7-trimethyl-5-propylphenanthrene is CCCc1cc(C)cc2ccc3cc(C)c(I)c(C)c3c12.
What is the InChIKey of 3-iodo-2,4,7-trimethyl-5-propylphenanthrene?
The InChIKey is KXIHKYCIXGJAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21I/c1-5-6-15-9-12(2)10-16-7-8-17-11-13(3)20(21)14(4)18(17)19(15)16/h7-11H,5-6H2,1-4H3.
What are the key properties of 3-iodo-2,4,7-trimethyl-5-propylphenanthrene?
3-iodo-2,4,7-trimethyl-5-propylphenanthrene has a molecular weight of 388.29 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2,4,7-trimethyl-5-propylphenanthrene is sourced from PubChem (CID 90296600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).