3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene

C25H21Br — CID 102422740

IUPAC3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene
SMILESCC(C)=C1C=C(c2ccccc2)C2=CC=CC=CC21c1ccc(Br)cc1
InChIInChI=1S/C25H21Br/c1-18(2)24-17-22(19-9-5-3-6-10-19)23-11-7-4-8-16-25(23,24)20-12-14-21(26)15-13-20/h3-17H,1-2H3
InChIKeyQAYUTQAKDJUUJF-UHFFFAOYSA-N
MW401.35 g/mol
LogP7.17
Rot. Bonds2

About 3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene

3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene (PubChem CID 102422740) has the molecular formula C25H21Br and a molecular weight of 401.35 g/mol. Its IUPAC name is 3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene.

Molecular Properties

Compound Name3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene
PubChem CID102422740
Molecular FormulaC25H21Br
Molecular Weight401.35 g/mol
Exact Mass400.08
IUPAC Name3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene
SMILESCC(C)=C1C=C(c2ccccc2)C2=CC=CC=CC21c1ccc(Br)cc1
InChIInChI=1S/C25H21Br/c1-18(2)24-17-22(19-9-5-3-6-10-19)23-11-7-4-8-16-25(23,24)20-12-14-21(26)15-13-20/h3-17H,1-2H3
InChIKeyQAYUTQAKDJUUJF-UHFFFAOYSA-N
XLogP7.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.35
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene?
The IUPAC name of 3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene (CID 102422740) is 3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene.
What is the SMILES notation for 3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene?
The canonical SMILES for 3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene is CC(C)=C1C=C(c2ccccc2)C2=CC=CC=CC21c1ccc(Br)cc1.
What is the InChIKey of 3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene?
The InChIKey is QAYUTQAKDJUUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br/c1-18(2)24-17-22(19-9-5-3-6-10-19)23-11-7-4-8-16-25(23,24)20-12-14-21(26)15-13-20/h3-17H,1-2H3.
What are the key properties of 3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene?
3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene has a molecular weight of 401.35 g/mol, XLogP of 7.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(4-bromophenyl)-1-phenyl-3-propan-2-ylideneazulene is sourced from PubChem (CID 102422740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).