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

C31H30N2S — CID 176865416

IUPAC6-(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
SMILES[2H]c1cc(-c2ncnc3c4c(sc23)-c2cc(CC(C)(C)C)ccc2C4(C)C)cc2cc(C)ccc12
InChIInChI=1S/C31H30N2S/c1-18-7-9-20-10-11-21(15-22(20)13-18)26-29-27(33-17-32-26)25-28(34-29)23-14-19(16-30(2,3)4)8-12-24(23)31(25,5)6/h7-15,17H,16H2,1-6H3/i10D
InChIKeySDVYPRNVHMFNDV-MMIHMFRQSA-N
MW463.67 g/mol
LogP8.71
Rot. Bonds2

About 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

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 (PubChem CID 176865416) has the molecular formula C31H30N2S and a molecular weight of 463.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID176865416
Molecular FormulaC31H30N2S
Molecular Weight463.67 g/mol
Exact Mass463.22
IUPAC Name6-(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
SMILES[2H]c1cc(-c2ncnc3c4c(sc23)-c2cc(CC(C)(C)C)ccc2C4(C)C)cc2cc(C)ccc12
InChIInChI=1S/C31H30N2S/c1-18-7-9-20-10-11-21(15-22(20)13-18)26-29-27(33-17-32-26)25-28(34-29)23-14-19(16-30(2,3)4)8-12-24(23)31(25,5)6/h7-15,17H,16H2,1-6H3/i10D
InChIKeySDVYPRNVHMFNDV-MMIHMFRQSA-N
XLogP8.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176865278
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120
4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176865376
[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-(4,4-dimethylcyclohexyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176865406
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-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
4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153028480
2-[6-(2,2-dimethylpropyl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 91591748
2,7-bis(2,2-dimethylpropyl)naphthalene
CID 147176407

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1cc(-c2ncnc3c4c(sc23)-c2cc(CC(C)(C)C)ccc2C4(C)C)cc2cc(C)ccc12.
What is the InChIKey of 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?
The InChIKey is SDVYPRNVHMFNDV-MMIHMFRQSA-N. The full InChI is InChI=1S/C31H30N2S/c1-18-7-9-20-10-11-21(15-22(20)13-18)26-29-27(33-17-32-26)25-28(34-29)23-14-19(16-30(2,3)4)8-12-24(23)31(25,5)6/h7-15,17H,16H2,1-6H3/i10D.
What are the key properties of 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?
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 has a molecular weight of 463.67 g/mol, XLogP of 8.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176865416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).