3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline

C40H29F3N2O — CID 174859713

IUPAC3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline
SMILESFC(F)(F)Oc1ccc(-c2ccc3c4c(ccc3c2Cc2ccccc2)C2=C(CCC=C2)C(c2cc3ccccc3nn2)C4)cc1
InChIInChI=1S/C40H29F3N2O/c41-40(42,43)46-28-16-14-26(15-17-28)29-18-19-34-33(35(29)22-25-8-2-1-3-9-25)21-20-32-30-11-5-6-12-31(30)37(24-36(32)34)39-23-27-10-4-7-13-38(27)44-45-39/h1-5,7-11,13-21,23,37H,6,12,22,24H2
InChIKeyIVDLIKBDCMUFMA-UHFFFAOYSA-N
MW610.68 g/mol
LogP10.38
Rot. Bonds5

About 3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline

3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline (PubChem CID 174859713) has the molecular formula C40H29F3N2O and a molecular weight of 610.68 g/mol. Its IUPAC name is 3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline.

Molecular Properties

Compound Name3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline
PubChem CID174859713
Molecular FormulaC40H29F3N2O
Molecular Weight610.68 g/mol
Exact Mass610.22
IUPAC Name3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline
SMILESFC(F)(F)Oc1ccc(-c2ccc3c4c(ccc3c2Cc2ccccc2)C2=C(CCC=C2)C(c2cc3ccccc3nn2)C4)cc1
InChIInChI=1S/C40H29F3N2O/c41-40(42,43)46-28-16-14-26(15-17-28)29-18-19-34-33(35(29)22-25-8-2-1-3-9-25)21-20-32-30-11-5-6-12-31(30)37(24-36(32)34)39-23-27-10-4-7-13-38(27)44-45-39/h1-5,7-11,13-21,23,37H,6,12,22,24H2
InChIKeyIVDLIKBDCMUFMA-UHFFFAOYSA-N
XLogP10.38
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 ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[1-benzyl-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
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
2,3-Dimethoxy-dibenzo[c,h]cinnoline
CID 9947947

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline?
The IUPAC name of 3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline (CID 174859713) is 3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline.
What is the SMILES notation for 3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline?
The canonical SMILES for 3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline is FC(F)(F)Oc1ccc(-c2ccc3c4c(ccc3c2Cc2ccccc2)C2=C(CCC=C2)C(c2cc3ccccc3nn2)C4)cc1.
What is the InChIKey of 3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline?
The InChIKey is IVDLIKBDCMUFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29F3N2O/c41-40(42,43)46-28-16-14-26(15-17-28)29-18-19-34-33(35(29)22-25-8-2-1-3-9-25)21-20-32-30-11-5-6-12-31(30)37(24-36(32)34)39-23-27-10-4-7-13-38(27)44-45-39/h1-5,7-11,13-21,23,37H,6,12,22,24H2.
What are the key properties of 3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline?
3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline has a molecular weight of 610.68 g/mol, XLogP of 10.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrochrysen-6-yl]cinnoline is sourced from PubChem (CID 174859713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).