[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane

C34H42N2SSi — CID 176855199

IUPAC[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](c1cc(-c2ncnc3c2sc2cc(CC(C)(C)C)ccc23)cc2ccccc12)(C(C)C)C(C)C
InChIInChI=1S/C34H42N2SSi/c1-21(2)38(22(3)4,23(5)6)30-18-26(17-25-12-10-11-13-27(25)30)31-33-32(36-20-35-31)28-15-14-24(16-29(28)37-33)19-34(7,8)9/h10-18,20-23H,19H2,1-9H3
InChIKeyNLBMUNCISSQQAT-UHFFFAOYSA-N
MW538.88 g/mol
LogP10.14
Rot. Bonds6

About [3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane

[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane (PubChem CID 176855199) has the molecular formula C34H42N2SSi and a molecular weight of 538.88 g/mol. Its IUPAC name is [3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
PubChem CID176855199
Molecular FormulaC34H42N2SSi
Molecular Weight538.88 g/mol
Exact Mass538.28
IUPAC Name[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
SMILESCC(C)[Si](c1cc(-c2ncnc3c2sc2cc(CC(C)(C)C)ccc23)cc2ccccc12)(C(C)C)C(C)C
InChIInChI=1S/C34H42N2SSi/c1-21(2)38(22(3)4,23(5)6)30-18-26(17-25-12-10-11-13-27(25)30)31-33-32(36-20-35-31)28-15-14-24(16-29(28)37-33)19-34(7,8)9/h10-18,20-23H,19H2,1-9H3
InChIKeyNLBMUNCISSQQAT-UHFFFAOYSA-N
XLogP10.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.88
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-[7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
CID 176623417
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120
[3-[7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-triethylsilane
CID 176855323
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-tri(propan-2-yl)silane;iridium
CID 176855320
7-(2,2-dimethylpropyl)-1-(4-fluoronaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridine-4-carbonitrile
CID 177073375
4-(4-deuterionaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176865278
4-(4-deuterionaphthalen-2-yl)-7-(2,2-difluoroethyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176865376
8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline
CID 176812271
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932140
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-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
7-(2,2-dimethylpropyl)-4-[4-(2,6-dimethylpyrimidin-4-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 177293637

Frequently Asked Questions

What is the IUPAC name of [3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane?
The IUPAC name of [3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane (CID 176855199) is [3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane is CC(C)[Si](c1cc(-c2ncnc3c2sc2cc(CC(C)(C)C)ccc23)cc2ccccc12)(C(C)C)C(C)C.
What is the InChIKey of [3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane?
The InChIKey is NLBMUNCISSQQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2SSi/c1-21(2)38(22(3)4,23(5)6)30-18-26(17-25-12-10-11-13-27(25)30)31-33-32(36-20-35-31)28-15-14-24(16-29(28)37-33)19-34(7,8)9/h10-18,20-23H,19H2,1-9H3.
What are the key properties of [3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane?
[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane has a molecular weight of 538.88 g/mol, XLogP of 10.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 176855199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).