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

C33H24N2S — CID 164803412

IUPAC24-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
SMILESCC(C)(C)c1cc2c3cc(-c4ccccn4)ccc3n3c4ccc5c6ccccc6sc5c4c(c1)c23
InChIInChI=1S/C33H24N2S/c1-33(2,3)20-17-24-23-16-19(26-9-6-7-15-34-26)11-13-27(23)35-28-14-12-22-21-8-4-5-10-29(21)36-32(22)30(28)25(18-20)31(24)35/h4-18H,1-3H3
InChIKeyHVLKRILBSDXXJQ-UHFFFAOYSA-N
MW480.64 g/mol
LogP9.56
Rot. Bonds1

About 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

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 (PubChem CID 164803412) has the molecular formula C33H24N2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-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
PubChem CID164803412
Molecular FormulaC33H24N2S
Molecular Weight480.64 g/mol
Exact Mass480.17
IUPAC Name24-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
SMILESCC(C)(C)c1cc2c3cc(-c4ccccn4)ccc3n3c4ccc5c6ccccc6sc5c4c(c1)c23
InChIInChI=1S/C33H24N2S/c1-33(2,3)20-17-24-23-16-19(26-9-6-7-15-34-26)11-13-27(23)35-28-14-12-22-21-8-4-5-10-29(21)36-32(22)30(28)25(18-20)31(24)35/h4-18H,1-3H3
InChIKeyHVLKRILBSDXXJQ-UHFFFAOYSA-N
XLogP9.56
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2c3cc(-c4ccccn4)ccc3n3c4ccc5c6ccccc6sc5c4c(c1)c23.
What is the InChIKey of 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?
The InChIKey is HVLKRILBSDXXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2S/c1-33(2,3)20-17-24-23-16-19(26-9-6-7-15-34-26)11-13-27(23)35-28-14-12-22-21-8-4-5-10-29(21)36-32(22)30(28)25(18-20)31(24)35/h4-18H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 480.64 g/mol, XLogP of 9.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164803412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).