2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine

C28H29NO — CID 162503562

IUPAC2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(cc23)C([2H])([2H])CC4([2H])C2CCCCC2)cc1C([2H])([2H])[2H]
InChIInChI=1S/C28H29NO/c1-17-13-26(29-16-18(17)2)23-10-6-9-22-25-14-20-11-12-21(19-7-4-3-5-8-19)24(20)15-27(25)30-28(22)23/h6,9-10,13-16,19,21H,3-5,7-8,11-12H2,1-2H3/i1D3,2D3,11D2,21D
InChIKeyPJEQHRYPWVPLSR-HTANIHMMSA-N
MW404.60 g/mol
LogP7.87
Rot. Bonds4

About 2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine

2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine (PubChem CID 162503562) has the molecular formula C28H29NO and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
PubChem CID162503562
Molecular FormulaC28H29NO
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(cc23)C([2H])([2H])CC4([2H])C2CCCCC2)cc1C([2H])([2H])[2H]
InChIInChI=1S/C28H29NO/c1-17-13-26(29-16-18(17)2)23-10-6-9-22-25-14-20-11-12-21(19-7-4-3-5-8-19)24(20)15-27(25)30-28(22)23/h6,9-10,13-16,19,21H,3-5,7-8,11-12H2,1-2H3/i1D3,2D3,11D2,21D
InChIKeyPJEQHRYPWVPLSR-HTANIHMMSA-N
XLogP7.87
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,1,2,3,3-pentadeuterio-2-phenylindeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 162503576
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)-4,5-bis(trideuteriomethyl)pyridine
CID 153450257
2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 176814936
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
2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 168829481
18-[4-(deuteriomethyl)-5-(trideuteriomethyl)-2-pyridinyl]-8-(trideuteriomethyl)-10,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
CID 176823146
2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridine
CID 168731031
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)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
8-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-20-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823647
2-cyclopentyl-8-(4,5-dimethyl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 140791331
4-(2-deuteriopropan-2-yl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 166588109
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The IUPAC name of 2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine (CID 162503562) is 2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The canonical SMILES for 2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2cc4c(cc23)C([2H])([2H])CC4([2H])C2CCCCC2)cc1C([2H])([2H])[2H].
What is the InChIKey of 2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
The InChIKey is PJEQHRYPWVPLSR-HTANIHMMSA-N. The full InChI is InChI=1S/C28H29NO/c1-17-13-26(29-16-18(17)2)23-10-6-9-22-25-14-20-11-12-21(19-7-4-3-5-8-19)24(20)15-27(25)30-28(22)23/h6,9-10,13-16,19,21H,3-5,7-8,11-12H2,1-2H3/i1D3,2D3,11D2,21D.
What are the key properties of 2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine?
2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine has a molecular weight of 404.60 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-1,3,3-trideuterio-2H-indeno[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine is sourced from PubChem (CID 162503562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).