2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene

C25H25I — CID 89161599

IUPAC2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene
SMILESCC1(C)C2=C(CCC=C2)C2=CC=C(c3ccc4c(c3)CCC(I)=C4)CC21
InChIInChI=1S/C25H25I/c1-25(2)23-6-4-3-5-21(23)22-12-10-19(15-24(22)25)16-7-8-18-14-20(26)11-9-17(18)13-16/h4,6-8,10,12-14,24H,3,5,9,11,15H2,1-2H3
InChIKeyLDQAQAPXHGFXDC-UHFFFAOYSA-N
MW452.38 g/mol
LogP7.42
Rot. Bonds1

About 2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene

2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene (PubChem CID 89161599) has the molecular formula C25H25I and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene.

Molecular Properties

Compound Name2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene
PubChem CID89161599
Molecular FormulaC25H25I
Molecular Weight452.38 g/mol
Exact Mass452.10
IUPAC Name2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene
SMILESCC1(C)C2=C(CCC=C2)C2=CC=C(c3ccc4c(c3)CCC(I)=C4)CC21
InChIInChI=1S/C25H25I/c1-25(2)23-6-4-3-5-21(23)22-12-10-19(15-24(22)25)16-7-8-18-14-20(26)11-9-17(18)13-16/h4,6-8,10,12-14,24H,3,5,9,11,15H2,1-2H3
InChIKeyLDQAQAPXHGFXDC-UHFFFAOYSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene?
The IUPAC name of 2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene (CID 89161599) is 2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene.
What is the SMILES notation for 2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene?
The canonical SMILES for 2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene is CC1(C)C2=C(CCC=C2)C2=CC=C(c3ccc4c(c3)CCC(I)=C4)CC21.
What is the InChIKey of 2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene?
The InChIKey is LDQAQAPXHGFXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25I/c1-25(2)23-6-4-3-5-21(23)22-12-10-19(15-24(22)25)16-7-8-18-14-20(26)11-9-17(18)13-16/h4,6-8,10,12-14,24H,3,5,9,11,15H2,1-2H3.
What are the key properties of 2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene?
2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene has a molecular weight of 452.38 g/mol, XLogP of 7.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-1,5,6,9a-tetrahydrofluorene is sourced from PubChem (CID 89161599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).