14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

C26H21N3S2 — CID 170120044

IUPAC14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILESCc1ccc2c(n1)sc1c3ccc(C)c(-c4nccn4-c4c(C)cccc4C)c3sc21
InChIInChI=1S/C26H21N3S2/c1-14-8-10-18-22(30-24-19-11-9-17(4)28-26(19)31-23(18)24)20(14)25-27-12-13-29(25)21-15(2)6-5-7-16(21)3/h5-13H,1-4H3
InChIKeyNAOQMLNVMNNLKE-UHFFFAOYSA-N
MW439.61 g/mol
LogP7.75
Rot. Bonds2

About 14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (PubChem CID 170120044) has the molecular formula C26H21N3S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene.

Molecular Properties

Compound Name14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
PubChem CID170120044
Molecular FormulaC26H21N3S2
Molecular Weight439.61 g/mol
Exact Mass439.12
IUPAC Name14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILESCc1ccc2c(n1)sc1c3ccc(C)c(-c4nccn4-c4c(C)cccc4C)c3sc21
InChIInChI=1S/C26H21N3S2/c1-14-8-10-18-22(30-24-19-11-9-17(4)28-26(19)31-23(18)24)20(14)25-27-12-13-29(25)21-15(2)6-5-7-16(21)3/h5-13H,1-4H3
InChIKeyNAOQMLNVMNNLKE-UHFFFAOYSA-N
XLogP7.75
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The IUPAC name of 14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (CID 170120044) is 14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene.
What is the SMILES notation for 14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The canonical SMILES for 14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is Cc1ccc2c(n1)sc1c3ccc(C)c(-c4nccn4-c4c(C)cccc4C)c3sc21.
What is the InChIKey of 14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The InChIKey is NAOQMLNVMNNLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3S2/c1-14-8-10-18-22(30-24-19-11-9-17(4)28-26(19)31-23(18)24)20(14)25-27-12-13-29(25)21-15(2)6-5-7-16(21)3/h5-13H,1-4H3.
What are the key properties of 14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene has a molecular weight of 439.61 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[1-(2,6-dimethylphenyl)imidazol-2-yl]-5,13-dimethyl-8,16-dithia-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is sourced from PubChem (CID 170120044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).