3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline

C33H23F3N2O — CID 174859309

IUPAC3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline
SMILESFC(F)(F)Oc1ccc(-c2ccc3c4c(ccc3c2)C2=C(CCC=C2)C(c2cc3ccccc3nn2)C4)cc1
InChIInChI=1S/C33H23F3N2O/c34-33(35,36)39-24-13-9-20(10-14-24)21-11-15-25-22(17-21)12-16-28-26-6-2-3-7-27(26)30(19-29(25)28)32-18-23-5-1-4-8-31(23)37-38-32/h1-2,4-6,8-18,30H,3,7,19H2
InChIKeyXKVQRNMBOIUTCM-UHFFFAOYSA-N
MW520.55 g/mol
LogP8.79
Rot. Bonds3

About 3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline

3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline (PubChem CID 174859309) has the molecular formula C33H23F3N2O and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline
PubChem CID174859309
Molecular FormulaC33H23F3N2O
Molecular Weight520.55 g/mol
Exact Mass520.18
IUPAC Name3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline
SMILESFC(F)(F)Oc1ccc(-c2ccc3c4c(ccc3c2)C2=C(CCC=C2)C(c2cc3ccccc3nn2)C4)cc1
InChIInChI=1S/C33H23F3N2O/c34-33(35,36)39-24-13-9-20(10-14-24)21-11-15-25-22(17-21)12-16-28-26-6-2-3-7-27(26)30(19-29(25)28)32-18-23-5-1-4-8-31(23)37-38-32/h1-2,4-6,8-18,30H,3,7,19H2
InChIKeyXKVQRNMBOIUTCM-UHFFFAOYSA-N
XLogP8.79
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(4-Methylphenoxy)-4-(4-methylphenyl)phthalazine
CID 6401676
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
1-Benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine
CID 6404481
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline?
The IUPAC name of 3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline (CID 174859309) is 3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline.
What is the SMILES notation for 3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline?
The canonical SMILES for 3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline is FC(F)(F)Oc1ccc(-c2ccc3c4c(ccc3c2)C2=C(CCC=C2)C(c2cc3ccccc3nn2)C4)cc1.
What is the InChIKey of 3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline?
The InChIKey is XKVQRNMBOIUTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N2O/c34-33(35,36)39-24-13-9-20(10-14-24)21-11-15-25-22(17-21)12-16-28-26-6-2-3-7-27(26)30(19-29(25)28)32-18-23-5-1-4-8-31(23)37-38-32/h1-2,4-6,8-18,30H,3,7,19H2.
What are the key properties of 3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline?
3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline has a molecular weight of 520.55 g/mol, XLogP of 8.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline is sourced from PubChem (CID 174859309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).