4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene

C27H23I — CID 126551976

IUPAC4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
SMILESCc1ccc(C2(C3=CCC(C)C=C3)c3ccccc3-c3c(I)cccc32)cc1
InChIInChI=1S/C27H23I/c1-18-10-14-20(15-11-18)27(21-16-12-19(2)13-17-21)23-7-4-3-6-22(23)26-24(27)8-5-9-25(26)28/h3-12,14-17,19H,13H2,1-2H3
InChIKeyKXATVIQKKPRJOK-UHFFFAOYSA-N
MW474.39 g/mol
LogP7.44
Rot. Bonds2

About 4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene

4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene (PubChem CID 126551976) has the molecular formula C27H23I and a molecular weight of 474.39 g/mol. Its IUPAC name is 4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene.

Molecular Properties

Compound Name4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
PubChem CID126551976
Molecular FormulaC27H23I
Molecular Weight474.39 g/mol
Exact Mass474.08
IUPAC Name4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
SMILESCc1ccc(C2(C3=CCC(C)C=C3)c3ccccc3-c3c(I)cccc32)cc1
InChIInChI=1S/C27H23I/c1-18-10-14-20(15-11-18)27(21-16-12-19(2)13-17-21)23-7-4-3-6-22(23)26-24(27)8-5-9-25(26)28/h3-12,14-17,19H,13H2,1-2H3
InChIKeyKXATVIQKKPRJOK-UHFFFAOYSA-N
XLogP7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 57.44
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

2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
CID 91027448
2-[4-[3-(2-ethenyl-1-methylacenaphthylen-5-yl)phenyl]phenyl]-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
CID 123164591
ethane;4-methyl-9,9-bis(4-methylphenyl)fluorene
CID 144938887
4-(7-methyl-7,8-dihydronaphthalen-2-yl)-9,9-diphenylfluorene
CID 144938961
9,9-bis(4-methylphenyl)fluorene;propane
CID 144938703
9-cyclohexa-1,5-dien-1-yl-4,9-diphenylfluorene
CID 142347056
6,6,12,12-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene
CID 101421308
4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 163523886
2,5-dibromo-9,9-bis(4-methylphenyl)fluorene
CID 91316230
9,9-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-methylphenyl)fluoren-2-amine
CID 123266293
14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene
CID 143982100
4-methyl-9-(5-methylcyclohexa-1,3-dien-1-yl)-9-phenylfluorene
CID 123519909

Frequently Asked Questions

What is the IUPAC name of 4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
The IUPAC name of 4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene (CID 126551976) is 4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene.
What is the SMILES notation for 4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
The canonical SMILES for 4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene is Cc1ccc(C2(C3=CCC(C)C=C3)c3ccccc3-c3c(I)cccc32)cc1.
What is the InChIKey of 4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
The InChIKey is KXATVIQKKPRJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23I/c1-18-10-14-20(15-11-18)27(21-16-12-19(2)13-17-21)23-7-4-3-6-22(23)26-24(27)8-5-9-25(26)28/h3-12,14-17,19H,13H2,1-2H3.
What are the key properties of 4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene has a molecular weight of 474.39 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene is sourced from PubChem (CID 126551976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).