3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline

C40H29F3N2O — CID 174859706

IUPAC3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline
SMILESFC(F)(F)Oc1ccc(-c2ccc3c4c(ccc3c2)C2=C(CCC=C2)C(Cc2ccccc2)(c2cc3ccccc3nn2)C4)cc1
InChIInChI=1S/C40H29F3N2O/c41-40(42,43)46-31-18-14-27(15-19-31)28-16-20-32-29(22-28)17-21-33-34-11-5-6-12-36(34)39(25-35(32)33,24-26-8-2-1-3-9-26)38-23-30-10-4-7-13-37(30)44-45-38/h1-5,7-11,13-23H,6,12,24-25H2
InChIKeyBMOZSIRIVRGCKC-UHFFFAOYSA-N
MW610.68 g/mol
LogP10.19
Rot. Bonds5

About 3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline

3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline (PubChem CID 174859706) has the molecular formula C40H29F3N2O and a molecular weight of 610.68 g/mol. Its IUPAC name is 3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline.

Molecular Properties

Compound Name3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline
PubChem CID174859706
Molecular FormulaC40H29F3N2O
Molecular Weight610.68 g/mol
Exact Mass610.22
IUPAC Name3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline
SMILESFC(F)(F)Oc1ccc(-c2ccc3c4c(ccc3c2)C2=C(CCC=C2)C(Cc2ccccc2)(c2cc3ccccc3nn2)C4)cc1
InChIInChI=1S/C40H29F3N2O/c41-40(42,43)46-31-18-14-27(15-19-31)28-16-20-32-29(22-28)17-21-33-34-11-5-6-12-36(34)39(25-35(32)33,24-26-8-2-1-3-9-26)38-23-30-10-4-7-13-37(30)44-45-38/h1-5,7-11,13-23H,6,12,24-25H2
InChIKeyBMOZSIRIVRGCKC-UHFFFAOYSA-N
XLogP10.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline with MolForge

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Related Compounds

3-Benzyl-4-(3-{[5-fluoro-2-(trifluoromethyl)benzyl]oxy}-phenyl)-8-(trifluoromethyl)cinnoline
CID 11853793
3-Benzyl-4-(3-{[2-fluoro-3-(trifluoromethyl)benzyl]oxy}-phenyl)-8-(trifluoromethyl)cinnoline
CID 11853546
1-(3,4-Dimethylphenyl)-4-[3-(trifluoromethyl)phenoxy]phthalazine
CID 6408139
8-(4-Methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]cinnoline
CID 15891216
4-(4-Methoxyphenyl)-8-[4-(trifluoromethyl)phenyl]cinnoline
CID 15891218
[8-(4-Methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]cinnolin-3-yl]-trimethylsilane
CID 15891226
[4-(4-Methoxyphenyl)-8-[4-(trifluoromethyl)phenyl]cinnolin-3-yl]-trimethylsilane
CID 15891228
3-(4-Methoxyphenyl)-6-[4-(4-methoxyphenyl)phenyl]-4-(trifluoromethyl)pyridazine
CID 16093019
3-(2,4-Difluorophenyl)-6-methoxy-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
CID 24751531
1-(3,4-Dimethylphenyl)-4-(naphthalen-2-yloxy)phthalazine
CID 6415989
1-(4-(Tert-butyl)phenoxy)-4-(4-fluorophenyl)phthalazine
CID 6405309
3-Benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline
CID 11853797

Frequently Asked Questions

What is the IUPAC name of 3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline?
The IUPAC name of 3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline (CID 174859706) is 3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline.
What is the SMILES notation for 3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline?
The canonical SMILES for 3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline is FC(F)(F)Oc1ccc(-c2ccc3c4c(ccc3c2)C2=C(CCC=C2)C(Cc2ccccc2)(c2cc3ccccc3nn2)C4)cc1.
What is the InChIKey of 3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline?
The InChIKey is BMOZSIRIVRGCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29F3N2O/c41-40(42,43)46-31-18-14-27(15-19-31)28-16-20-32-29(22-28)17-21-33-34-11-5-6-12-36(34)39(25-35(32)33,24-26-8-2-1-3-9-26)38-23-30-10-4-7-13-37(30)44-45-38/h1-5,7-11,13-23H,6,12,24-25H2.
What are the key properties of 3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline?
3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline has a molecular weight of 610.68 g/mol, XLogP of 10.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-benzyl-2-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-chrysen-6-yl]cinnoline is sourced from PubChem (CID 174859706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).