4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine

C34H39NO — CID 176590492

IUPAC4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc3c(c2)-c2oc4ccccc4c2C(C)(C)C3(C)C)cc1C1([2H])CCC(C)(C)CC1
InChIInChI=1S/C34H39NO/c1-21-20-35-28(19-25(21)22-14-16-32(2,3)17-15-22)23-12-13-27-26(18-23)31-30(34(6,7)33(27,4)5)24-10-8-9-11-29(24)36-31/h8-13,18-20,22H,14-17H2,1-7H3/i1D3,22D
InChIKeyZAYPLZSQNUYDTG-UBBYCIKFSA-N
MW481.72 g/mol
LogP9.72
Rot. Bonds3

About 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine

4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine (PubChem CID 176590492) has the molecular formula C34H39NO and a molecular weight of 481.72 g/mol. Its IUPAC name is 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine
PubChem CID176590492
Molecular FormulaC34H39NO
Molecular Weight481.72 g/mol
Exact Mass481.33
IUPAC Name4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc3c(c2)-c2oc4ccccc4c2C(C)(C)C3(C)C)cc1C1([2H])CCC(C)(C)CC1
InChIInChI=1S/C34H39NO/c1-21-20-35-28(19-25(21)22-14-16-32(2,3)17-15-22)23-12-13-27-26(18-23)31-30(34(6,7)33(27,4)5)24-10-8-9-11-29(24)36-31/h8-13,18-20,22H,14-17H2,1-7H3/i1D3,22D
InChIKeyZAYPLZSQNUYDTG-UBBYCIKFSA-N
XLogP9.72
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine
CID 176590465
4-(1-deuterio-4,4-dimethylcyclohexyl)-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl]pyridine
CID 176846602
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-5-(trideuteriomethyl)pyridine
CID 176583641
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 176846616
4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(5,5,6,6-tetramethyl-3H-naphtho[1,2-b][1]benzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 176590469
4-(1-deuterio-4,4-dimethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;tris(iridium);tris(4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine)
CID 159081729
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-dibenzofuran-4-yl-5-(trideuteriomethyl)pyrimidine
CID 172534744
2-tert-butyl-9-[4-(4-deuterio-1,1-dimethylgerminan-4-yl)-5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-e][1,3]benzoxazole
CID 176802747
7-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-1,3-benzoxazole
CID 158062517
3-(10,10-dimethylindeno[1,2-b][1]benzofuran-4-yl)isoquinoline
CID 168815665
4-(1-deuteriocyclohexyl)-2-(9H-fluoren-1-yl)-5-(trideuteriomethyl)pyridine
CID 158675246
8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 159409833

Frequently Asked Questions

What is the IUPAC name of 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine (CID 176590492) is 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2ccc3c(c2)-c2oc4ccccc4c2C(C)(C)C3(C)C)cc1C1([2H])CCC(C)(C)CC1.
What is the InChIKey of 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine?
The InChIKey is ZAYPLZSQNUYDTG-UBBYCIKFSA-N. The full InChI is InChI=1S/C34H39NO/c1-21-20-35-28(19-25(21)22-14-16-32(2,3)17-15-22)23-12-13-27-26(18-23)31-30(34(6,7)33(27,4)5)24-10-8-9-11-29(24)36-31/h8-13,18-20,22H,14-17H2,1-7H3/i1D3,22D.
What are the key properties of 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine?
4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine has a molecular weight of 481.72 g/mol, XLogP of 9.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(5,5,6,6-tetramethylnaphtho[1,2-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 176590492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).