4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine

C27H25NS — CID 165170907

IUPAC4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
SMILES[2H]C(C)(C)c1ccnc(-c2cccc3c2sc2c4cccc(C([2H])(C)C)c4ccc32)c1
InChIInChI=1S/C27H25NS/c1-16(2)18-13-14-28-25(15-18)24-10-6-9-22-23-12-11-20-19(17(3)4)7-5-8-21(20)26(23)29-27(22)24/h5-17H,1-4H3/i16D,17D
InChIKeyQVFRWGWFIYRUOZ-OSLBFGEZSA-N
MW397.58 g/mol
LogP8.52
Rot. Bonds3

About 4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine

4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine (PubChem CID 165170907) has the molecular formula C27H25NS and a molecular weight of 397.58 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine.

Molecular Properties

Compound Name4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
PubChem CID165170907
Molecular FormulaC27H25NS
Molecular Weight397.58 g/mol
Exact Mass397.18
IUPAC Name4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
SMILES[2H]C(C)(C)c1ccnc(-c2cccc3c2sc2c4cccc(C([2H])(C)C)c4ccc32)c1
InChIInChI=1S/C27H25NS/c1-16(2)18-13-14-28-25(15-18)24-10-6-9-22-23-12-11-20-19(17(3)4)7-5-8-21(20)26(23)29-27(22)24/h5-17H,1-4H3/i16D,17D
InChIKeyQVFRWGWFIYRUOZ-OSLBFGEZSA-N
XLogP8.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(E)-2-deuteriopent-3-en-2-yl]-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine
CID 165170987
[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzothiophen-4-yl]-trimethylgermane
CID 165170806
4-(2-deuteriopropan-2-yl)-2-(3-fluoronaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165171153
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165170798
4-(2-deuteriopropan-2-yl)-2-[7-(4-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165171093
8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzothiolo[2,3-b]pyridine
CID 155612410
2-[6-(2-deuteriopropan-2-yl)-1-phenyldibenzothiophen-4-yl]-4-propan-2-ylpyridine
CID 166573694
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)dibenzothiophen-4-yl]pyridine
CID 165170640
4-(2-deuteriopropan-2-yl)-2-[7-(1,1-dideuterioethyl)-8-propan-2-yldibenzothiophen-4-yl]pyridine
CID 165170846
4-(2-deuteriopropan-2-yl)-2-(8-methyl-[1]benzothiolo[3,2-b][1]benzofuran-1-yl)pyridine
CID 165170605
4-[1-deuterio-1-(2-methylphenyl)ethyl]-2-[7-(trifluoromethyl)dibenzothiophen-4-yl]pyridine
CID 165170853
trimethyl-[4-[6-(4-propan-2-yl-2-pyridinyl)dibenzothiophen-3-yl]phenyl]germane
CID 164832502

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine?
The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine (CID 165170907) is 4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine.
What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine?
The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine is [2H]C(C)(C)c1ccnc(-c2cccc3c2sc2c4cccc(C([2H])(C)C)c4ccc32)c1.
What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine?
The InChIKey is QVFRWGWFIYRUOZ-OSLBFGEZSA-N. The full InChI is InChI=1S/C27H25NS/c1-16(2)18-13-14-28-25(15-18)24-10-6-9-22-23-12-11-20-19(17(3)4)7-5-8-21(20)26(23)29-27(22)24/h5-17H,1-4H3/i16D,17D.
What are the key properties of 4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine?
4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine has a molecular weight of 397.58 g/mol, XLogP of 8.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)naphtho[1,2-b][1]benzothiol-10-yl]pyridine is sourced from PubChem (CID 165170907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).