22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene

C30H18N2S — CID 164803253

IUPAC22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)c2cccc4c5ccc6sc7ccccc7c6c5n3c24)nc1
InChIInChI=1S/C30H18N2S/c1-17-9-12-24(31-16-17)18-10-13-25-23(15-18)20-7-4-6-19-21-11-14-27-28(30(21)32(25)29(19)20)22-5-2-3-8-26(22)33-27/h2-16H,1H3/i1D3
InChIKeyCPLOTRWUTMJODL-FIBGUPNXSA-N
MW441.57 g/mol
LogP8.58
Rot. Bonds2

About 22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene

22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene (PubChem CID 164803253) has the molecular formula C30H18N2S and a molecular weight of 441.57 g/mol. Its IUPAC name is 22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene.

Molecular Properties

Compound Name22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene
PubChem CID164803253
Molecular FormulaC30H18N2S
Molecular Weight441.57 g/mol
Exact Mass441.14
IUPAC Name22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)c2cccc4c5ccc6sc7ccccc7c6c5n3c24)nc1
InChIInChI=1S/C30H18N2S/c1-17-9-12-24(31-16-17)18-10-13-25-23(15-18)20-7-4-6-19-21-11-14-27-28(30(21)32(25)29(19)20)22-5-2-3-8-26(22)33-27/h2-16H,1H3/i1D3
InChIKeyCPLOTRWUTMJODL-FIBGUPNXSA-N
XLogP8.58
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene with MolForge

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Related Compounds

22-(5-methyl-2-pyridinyl)-4-thia-1-azaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2(14),3(11),5,7,9,12,15(26),16,18,20(25),21,23-dodecaene
CID 164803098
4-(5-methyl-2-pyridinyl)-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 164803222
19-[5-(trideuteriomethyl)-2-pyridinyl]-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
CID 164803382
19-(4-methyl-2-pyridinyl)-10-thia-15-azaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16(21),17,19,22(26),23-dodecaene
CID 164803136
4-[5-(trideuteriomethyl)-2-pyridinyl]-23-oxa-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 164803327
4-pyridin-2-yl-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 164803100
24-(3-triphenylen-2-ylphenyl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574836
27-(3-triphenylen-2-ylphenyl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
CID 139574597
CID 164803355
CID 164803355
5-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 169060844
36-phenyl-25-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,33.024,32.026,31.034,38.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(33),22,24(32),26,28,30,34,36-octadecaene
CID 170285602
12-phenyl-9-(1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 121287149

Frequently Asked Questions

What is the IUPAC name of 22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene?
The IUPAC name of 22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene (CID 164803253) is 22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene.
What is the SMILES notation for 22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene?
The canonical SMILES for 22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene is [2H]C([2H])([2H])c1ccc(-c2ccc3c(c2)c2cccc4c5ccc6sc7ccccc7c6c5n3c24)nc1.
What is the InChIKey of 22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene?
The InChIKey is CPLOTRWUTMJODL-FIBGUPNXSA-N. The full InChI is InChI=1S/C30H18N2S/c1-17-9-12-24(31-16-17)18-10-13-25-23(15-18)20-7-4-6-19-21-11-14-27-28(30(21)32(25)29(19)20)22-5-2-3-8-26(22)33-27/h2-16H,1H3/i1D3.
What are the key properties of 22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene?
22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene has a molecular weight of 441.57 g/mol, XLogP of 8.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[5-(trideuteriomethyl)-2-pyridinyl]-10-thia-1-azaheptacyclo[13.10.1.02,14.03,11.04,9.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15(26),16,18,20(25),21,23-dodecaene is sourced from PubChem (CID 164803253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).