6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine

C26H14Cl2F6N8 — CID 46914411

IUPAC6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine
SMILESFC(F)(F)c1ccc(Cn2c(-c3nc4c(Cl)ncnc4n3Cc3ccc(C(F)(F)F)cc3)nc3c(Cl)ncnc32)cc1
InChIInChI=1S/C26H14Cl2F6N8/c27-19-17-21(37-11-35-19)41(9-13-1-5-15(6-2-13)25(29,30)31)23(39-17)24-40-18-20(28)36-12-38-22(18)42(24)10-14-3-7-16(8-4-14)26(32,33)34/h1-8,11-12H,9-10H2
InChIKeyOEQKVTYNHBWKPN-UHFFFAOYSA-N
MW623.35 g/mol
LogP7.07
Rot. Bonds5

About 6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine

6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine (PubChem CID 46914411) has the molecular formula C26H14Cl2F6N8 and a molecular weight of 623.35 g/mol. Its IUPAC name is 6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine.

Molecular Properties

Compound Name6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine
PubChem CID46914411
Molecular FormulaC26H14Cl2F6N8
Molecular Weight623.35 g/mol
Exact Mass622.06
IUPAC Name6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine
SMILESFC(F)(F)c1ccc(Cn2c(-c3nc4c(Cl)ncnc4n3Cc3ccc(C(F)(F)F)cc3)nc3c(Cl)ncnc32)cc1
InChIInChI=1S/C26H14Cl2F6N8/c27-19-17-21(37-11-35-19)41(9-13-1-5-15(6-2-13)25(29,30)31)23(39-17)24-40-18-20(28)36-12-38-22(18)42(24)10-14-3-7-16(8-4-14)26(32,33)34/h1-8,11-12H,9-10H2
InChIKeyOEQKVTYNHBWKPN-UHFFFAOYSA-N
XLogP7.07
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.35
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine?
The IUPAC name of 6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine (CID 46914411) is 6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine.
What is the SMILES notation for 6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine?
The canonical SMILES for 6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine is FC(F)(F)c1ccc(Cn2c(-c3nc4c(Cl)ncnc4n3Cc3ccc(C(F)(F)F)cc3)nc3c(Cl)ncnc32)cc1.
What is the InChIKey of 6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine?
The InChIKey is OEQKVTYNHBWKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Cl2F6N8/c27-19-17-21(37-11-35-19)41(9-13-1-5-15(6-2-13)25(29,30)31)23(39-17)24-40-18-20(28)36-12-38-22(18)42(24)10-14-3-7-16(8-4-14)26(32,33)34/h1-8,11-12H,9-10H2.
What are the key properties of 6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine?
6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine has a molecular weight of 623.35 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine is sourced from PubChem (CID 46914411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).