2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene

C28H25Br — CID 91027448

IUPAC2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
SMILESCc1ccc(C2(C3=CCC(C)C=C3)c3cc(Br)ccc3-c3c(C)cccc32)cc1
InChIInChI=1S/C28H25Br/c1-18-7-11-21(12-8-18)28(22-13-9-19(2)10-14-22)25-6-4-5-20(3)27(25)24-16-15-23(29)17-26(24)28/h4-9,11-17,19H,10H2,1-3H3
InChIKeyWOVDMXMDSAIXQD-UHFFFAOYSA-N
MW441.41 g/mol
LogP7.90
Rot. Bonds2

About 2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene

2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene (PubChem CID 91027448) has the molecular formula C28H25Br and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene.

Molecular Properties

Compound Name2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
PubChem CID91027448
Molecular FormulaC28H25Br
Molecular Weight441.41 g/mol
Exact Mass440.11
IUPAC Name2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene
SMILESCc1ccc(C2(C3=CCC(C)C=C3)c3cc(Br)ccc3-c3c(C)cccc32)cc1
InChIInChI=1S/C28H25Br/c1-18-7-11-21(12-8-18)28(22-13-9-19(2)10-14-22)25-6-4-5-20(3)27(25)24-16-15-23(29)17-26(24)28/h4-9,11-17,19H,10H2,1-3H3
InChIKeyWOVDMXMDSAIXQD-UHFFFAOYSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
The IUPAC name of 2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene (CID 91027448) is 2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene.
What is the SMILES notation for 2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
The canonical SMILES for 2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene is Cc1ccc(C2(C3=CCC(C)C=C3)c3cc(Br)ccc3-c3c(C)cccc32)cc1.
What is the InChIKey of 2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
The InChIKey is WOVDMXMDSAIXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Br/c1-18-7-11-21(12-8-18)28(22-13-9-19(2)10-14-22)25-6-4-5-20(3)27(25)24-16-15-23(29)17-26(24)28/h4-9,11-17,19H,10H2,1-3H3.
What are the key properties of 2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene?
2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene has a molecular weight of 441.41 g/mol, XLogP of 7.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-9-(4-methylcyclohexa-1,5-dien-1-yl)-9-(4-methylphenyl)fluorene is sourced from PubChem (CID 91027448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).