(9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene

C22H21I — CID 70999804

IUPAC(9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene
SMILESCC1(C)c2cc(I)ccc2C2C=CC(c3ccccc3)=C[C@]21C
InChIInChI=1S/C22H21I/c1-21(2)20-13-17(23)10-11-18(20)19-12-9-16(14-22(19,21)3)15-7-5-4-6-8-15/h4-14,19H,1-3H3/t19?,22-/m1/s1
InChIKeyCVGVREPURCZVDQ-AVKWCDSFSA-N
MW412.31 g/mol
LogP6.33
Rot. Bonds1

About (9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene

(9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene (PubChem CID 70999804) has the molecular formula C22H21I and a molecular weight of 412.31 g/mol. Its IUPAC name is (9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene.

Molecular Properties

Compound Name(9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene
PubChem CID70999804
Molecular FormulaC22H21I
Molecular Weight412.31 g/mol
Exact Mass412.07
IUPAC Name(9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene
SMILESCC1(C)c2cc(I)ccc2C2C=CC(c3ccccc3)=C[C@]21C
InChIInChI=1S/C22H21I/c1-21(2)20-13-17(23)10-11-18(20)19-12-9-16(14-22(19,21)3)15-7-5-4-6-8-15/h4-14,19H,1-3H3/t19?,22-/m1/s1
InChIKeyCVGVREPURCZVDQ-AVKWCDSFSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine
CID 118486839
7-iodo-4,4,5,5-tetramethyl-3-phenylpyrazolo[1,5-a]quinoline
CID 137480129
(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
CID 134946237
1-(3-iodophenyl)-4-(3-phenylphenyl)benzene
CID 12670522
2-iodo-7,9,9-triphenylfluorene
CID 149383994
azulene;phosphane
CID 175448344
3-methyl-2-[(4-phenylphenyl)methylidene]-1,3-dihydroindole
CID 141486883
5-iodo-1,1,3,3-tetramethyl-2-benzofuran
CID 176929378
2-iodo-5,10-dimethylphenazine
CID 70972708
10a-methyl-2-(6-naphthalen-2-ylnaphthalen-2-yl)-7-(6-phenylnaphthalen-2-yl)-4aH-[1]benzothiolo[3,2-b][1]benzothiole
CID 163728095
5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150214392
(3S)-3-amino-7-iodo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 129388993

Frequently Asked Questions

What is the IUPAC name of (9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene?
The IUPAC name of (9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene (CID 70999804) is (9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene.
What is the SMILES notation for (9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene?
The canonical SMILES for (9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene is CC1(C)c2cc(I)ccc2C2C=CC(c3ccccc3)=C[C@]21C.
What is the InChIKey of (9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene?
The InChIKey is CVGVREPURCZVDQ-AVKWCDSFSA-N. The full InChI is InChI=1S/C22H21I/c1-21(2)20-13-17(23)10-11-18(20)19-12-9-16(14-22(19,21)3)15-7-5-4-6-8-15/h4-14,19H,1-3H3/t19?,22-/m1/s1.
What are the key properties of (9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene?
(9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene has a molecular weight of 412.31 g/mol, XLogP of 6.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-7-iodo-9,9,9a-trimethyl-2-phenyl-4aH-fluorene is sourced from PubChem (CID 70999804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).