2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene

C25H25I — CID 70994381

IUPAC2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
SMILESCC1(C)c2ccccc2C2=CC=C(C3C=CC(I)=C4C=CCC[C@@H]43)CC21
InChIInChI=1S/C25H25I/c1-25(2)22-10-6-5-8-19(22)20-12-11-16(15-23(20)25)17-13-14-24(26)21-9-4-3-7-18(17)21/h4-6,8-14,17-18,23H,3,7,15H2,1-2H3/t17?,18-,23?/m1/s1
InChIKeySQKZFGIBWJAPMI-FRIYVGAWSA-N
MW452.38 g/mol
LogP7.15
Rot. Bonds1

About 2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene

2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene (PubChem CID 70994381) has the molecular formula C25H25I and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene.

Molecular Properties

Compound Name2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
PubChem CID70994381
Molecular FormulaC25H25I
Molecular Weight452.38 g/mol
Exact Mass452.10
IUPAC Name2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
SMILESCC1(C)c2ccccc2C2=CC=C(C3C=CC(I)=C4C=CCC[C@@H]43)CC21
InChIInChI=1S/C25H25I/c1-25(2)22-10-6-5-8-19(22)20-12-11-16(15-23(20)25)17-13-14-24(26)21-9-4-3-7-18(17)21/h4-6,8-14,17-18,23H,3,7,15H2,1-2H3/t17?,18-,23?/m1/s1
InChIKeySQKZFGIBWJAPMI-FRIYVGAWSA-N
XLogP7.15
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 ≤ 57.15
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-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene?
The IUPAC name of 2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene (CID 70994381) is 2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene.
What is the SMILES notation for 2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene?
The canonical SMILES for 2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene is CC1(C)c2ccccc2C2=CC=C(C3C=CC(I)=C4C=CCC[C@@H]43)CC21.
What is the InChIKey of 2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene?
The InChIKey is SQKZFGIBWJAPMI-FRIYVGAWSA-N. The full InChI is InChI=1S/C25H25I/c1-25(2)22-10-6-5-8-19(22)20-12-11-16(15-23(20)25)17-13-14-24(26)21-9-4-3-7-18(17)21/h4-6,8-14,17-18,23H,3,7,15H2,1-2H3/t17?,18-,23?/m1/s1.
What are the key properties of 2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene?
2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene has a molecular weight of 452.38 g/mol, XLogP of 7.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene is sourced from PubChem (CID 70994381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).