6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

C29H26N2S2 — CID 176865351

IUPAC6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILES[2H]c1cc(-c2ncnc3c2sc2c4cc(CC(C)(C)C)ccc4sc32)cc2cc(C)c(C)cc12
InChIInChI=1S/C29H26N2S2/c1-16-10-19-7-8-20(13-21(19)11-17(16)2)24-27-25(31-15-30-24)28-26(33-27)22-12-18(14-29(3,4)5)6-9-23(22)32-28/h6-13,15H,14H2,1-5H3/i7D
InChIKeyHZXLLPRFEAWKJW-WHRKIXHSSA-N
MW467.68 g/mol
LogP9.08
Rot. Bonds2

About 6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (PubChem CID 176865351) has the molecular formula C29H26N2S2 and a molecular weight of 467.68 g/mol. Its IUPAC name is 6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene.

Molecular Properties

Compound Name6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
PubChem CID176865351
Molecular FormulaC29H26N2S2
Molecular Weight467.68 g/mol
Exact Mass467.16
IUPAC Name6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILES[2H]c1cc(-c2ncnc3c2sc2c4cc(CC(C)(C)C)ccc4sc32)cc2cc(C)c(C)cc12
InChIInChI=1S/C29H26N2S2/c1-16-10-19-7-8-20(13-21(19)11-17(16)2)24-27-25(31-15-30-24)28-26(33-27)22-12-18(14-29(3,4)5)6-9-23(22)32-28/h6-13,15H,14H2,1-5H3/i7D
InChIKeyHZXLLPRFEAWKJW-WHRKIXHSSA-N
XLogP9.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176865278
6-(4-deuterio-7-methylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 176865416
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120
[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176865376
4-(4-deuterio-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865228
6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865293
4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine
CID 164932074
15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 164783128
4-(4-deuterionaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176865406
7-(2,2-dimethylpropyl)-3-[(1R)-1-phenyl-1-pyridin-2-ylethyl]-1-[3-(1-phenyl-1-pyridin-2-ylethyl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 154622364
8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline
CID 176812271

Frequently Asked Questions

What is the IUPAC name of 6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The IUPAC name of 6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (CID 176865351) is 6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[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 6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The canonical SMILES for 6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is [2H]c1cc(-c2ncnc3c2sc2c4cc(CC(C)(C)C)ccc4sc32)cc2cc(C)c(C)cc12.
What is the InChIKey of 6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The InChIKey is HZXLLPRFEAWKJW-WHRKIXHSSA-N. The full InChI is InChI=1S/C29H26N2S2/c1-16-10-19-7-8-20(13-21(19)11-17(16)2)24-27-25(31-15-30-24)28-26(33-27)22-12-18(14-29(3,4)5)6-9-23(22)32-28/h6-13,15H,14H2,1-5H3/i7D.
What are the key properties of 6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene has a molecular weight of 467.68 g/mol, XLogP of 9.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-deuterio-6,7-dimethylnaphthalen-2-yl)-12-(2,2-dimethylpropyl)-8,16-dithia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is sourced from PubChem (CID 176865351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).