5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

C21H14Cl2N6O — CID 46188047

IUPAC5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESO=c1nc2c3ncn(Cc4ccc(Cl)cc4)c3ncnc-2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N6O/c22-15-5-1-13(2-6-15)9-28-12-26-17-18-20(25-11-24-19(17)28)29(21(30)27-18)10-14-3-7-16(23)8-4-14/h1-8,11-12H,9-10H2
InChIKeyUJQHPQVRMQTIPB-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.89
Rot. Bonds4

About 5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (PubChem CID 46188047) has the molecular formula C21H14Cl2N6O and a molecular weight of 437.29 g/mol. Its IUPAC name is 5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

Molecular Properties

Compound Name5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
PubChem CID46188047
Molecular FormulaC21H14Cl2N6O
Molecular Weight437.29 g/mol
Exact Mass436.06
IUPAC Name5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESO=c1nc2c3ncn(Cc4ccc(Cl)cc4)c3ncnc-2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N6O/c22-15-5-1-13(2-6-15)9-28-12-26-17-18-20(25-11-24-19(17)28)29(21(30)27-18)10-14-3-7-16(23)8-4-14/h1-8,11-12H,9-10H2
InChIKeyUJQHPQVRMQTIPB-UHFFFAOYSA-N
XLogP3.89
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one with MolForge

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Related Compounds

5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523930
5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 91558792
11-benzyl-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523881
11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523883
5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane
CID 144714854
5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523926
11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 58503338
11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 58503332
7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 91471829
8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 173481621
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
6-chloro-9-[(4-ethynylphenyl)methyl]purine
CID 166817447

Frequently Asked Questions

What is the IUPAC name of 5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The IUPAC name of 5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (CID 46188047) is 5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.
What is the SMILES notation for 5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The canonical SMILES for 5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is O=c1nc2c3ncn(Cc4ccc(Cl)cc4)c3ncnc-2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The InChIKey is UJQHPQVRMQTIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6O/c22-15-5-1-13(2-6-15)9-28-12-26-17-18-20(25-11-24-19(17)28)29(21(30)27-18)10-14-3-7-16(23)8-4-14/h1-8,11-12H,9-10H2.
What are the key properties of 5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one has a molecular weight of 437.29 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is sourced from PubChem (CID 46188047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).