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

C29H16N2S — CID 164803100

IUPAC4-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
SMILESc1ccc(-c2ccc3c(c2)c2cc4sc5ccccc5c4c4c5ccccc5n3c24)nc1
InChIInChI=1S/C29H16N2S/c1-3-10-23-18(7-1)28-27-19-8-2-4-11-25(19)32-26(27)16-21-20-15-17(22-9-5-6-14-30-22)12-13-24(20)31(23)29(21)28/h1-16H
InChIKeyXHMOXOWYLVKDDO-UHFFFAOYSA-N
MW424.53 g/mol
LogP8.27
Rot. Bonds1

About 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

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 (PubChem CID 164803100) has the molecular formula C29H16N2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID164803100
Molecular FormulaC29H16N2S
Molecular Weight424.53 g/mol
Exact Mass424.10
IUPAC Name4-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
SMILESc1ccc(-c2ccc3c(c2)c2cc4sc5ccccc5c4c4c5ccccc5n3c24)nc1
InChIInChI=1S/C29H16N2S/c1-3-10-23-18(7-1)28-27-19-8-2-4-11-25(19)32-26(27)16-21-20-15-17(22-9-5-6-14-30-22)12-13-24(20)31(23)29(21)28/h1-16H
InChIKeyXHMOXOWYLVKDDO-UHFFFAOYSA-N
XLogP8.27
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
24-tert-butyl-19-pyridin-2-yl-4-thia-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 164803412
CID 164803221
CID 164803221
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
5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene
CID 164839242
13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene
CID 145170146
21-pyridin-2-yl-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaene
CID 177095574
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
16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 129092566
24-dibenzothiophen-3-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene
CID 129092554
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]-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 169060945

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)c2cc4sc5ccccc5c4c4c5ccccc5n3c24)nc1.
What is the InChIKey of 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?
The InChIKey is XHMOXOWYLVKDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2S/c1-3-10-23-18(7-1)28-27-19-8-2-4-11-25(19)32-26(27)16-21-20-15-17(22-9-5-6-14-30-22)12-13-24(20)31(23)29(21)28/h1-16H.
What are the key properties of 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?
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 has a molecular weight of 424.53 g/mol, XLogP of 8.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164803100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).