7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene

C25H23I — CID 70999717

IUPAC7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene
SMILESCC1(C)c2cc(-c3ccc(I)c4ccccc34)ccc2C2CCC=CC21
InChIInChI=1S/C25H23I/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/h3-4,6-7,9-15,19,22H,5,8H2,1-2H3
InChIKeyGNNJQRVIKVGHBY-UHFFFAOYSA-N
MW450.36 g/mol
LogP7.45
Rot. Bonds1

About 7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene

7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene (PubChem CID 70999717) has the molecular formula C25H23I and a molecular weight of 450.36 g/mol. Its IUPAC name is 7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene.

Molecular Properties

Compound Name7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene
PubChem CID70999717
Molecular FormulaC25H23I
Molecular Weight450.36 g/mol
Exact Mass450.08
IUPAC Name7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene
SMILESCC1(C)c2cc(-c3ccc(I)c4ccccc34)ccc2C2CCC=CC21
InChIInChI=1S/C25H23I/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/h3-4,6-7,9-15,19,22H,5,8H2,1-2H3
InChIKeyGNNJQRVIKVGHBY-UHFFFAOYSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 57.45
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'}

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Related Compounds

(7Z,9Z)-3-(4-iodonaphthalen-1-yl)-5,5,6-trimethyl-11-methylidene-6H-benzo[9]annulene
CID 89176920
(7Z)-3-(4-iodonaphthalen-1-yl)-5,5-dimethyl-6-methylidene-10,11-dihydro-9H-benzo[9]annulene
CID 89176985
N-[4-[4-[cyclohexa-1,5-dien-1-yl-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)amino]phenyl]phenyl]-8,8,14-trimethyl-N-phenyltricyclo[7.4.1.02,7]tetradeca-2(7),3,5,10-tetraen-5-amine
CID 144734094
1-iodo-4-naphthalen-2-ylnaphthalene
CID 70902488
N-[4-(9,9-dimethyl-4b,7,8,8a-tetrahydrofluoren-2-yl)phenyl]-9H-fluoren-2-amine
CID 174280410
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
(9aS)-7-[2-[(1Z)-buta-1,3-dienyl]-4-iodo-3-methylphenyl]-9,9-dimethyl-4a,9a-dihydrofluorene
CID 89176835
(2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene
CID 70987206
6-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-2-(4-pyridin-2-ylphenyl)benzo[h]quinoline
CID 121441172
7-chrysen-6-yl-9,9-dimethyl-4a,9a-dihydrofluorene-2-carbonitrile
CID 89036215
9,9,10,10-tetramethyl-2,6-dinaphthalen-1-ylanthracene
CID 59649099
9,9-dimethyl-2-(3-naphthalen-1-ylphenyl)-7-[4-[4-[4-(3-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]fluorene
CID 58881002

Frequently Asked Questions

What is the IUPAC name of 7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene?
The IUPAC name of 7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene (CID 70999717) is 7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene.
What is the SMILES notation for 7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene?
The canonical SMILES for 7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene is CC1(C)c2cc(-c3ccc(I)c4ccccc34)ccc2C2CCC=CC21.
What is the InChIKey of 7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene?
The InChIKey is GNNJQRVIKVGHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23I/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/h3-4,6-7,9-15,19,22H,5,8H2,1-2H3.
What are the key properties of 7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene?
7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene has a molecular weight of 450.36 g/mol, XLogP of 7.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-iodonaphthalen-1-yl)-9,9-dimethyl-3,4,4a,9a-tetrahydrofluorene is sourced from PubChem (CID 70999717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).