4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene

C34H18N2S — CID 163298329

About 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene

4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene (PubChem CID 163298329) has the molecular formula C34H18N2S and a molecular weight of 486.60 g/mol. Its IUPAC name is 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene.

Molecular Properties

• Compound Name: 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene
• PubChem CID: 163298329
• Molecular Formula: C34H18N2S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.12
• IUPAC Name: 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene
• SMILES: c1ccc2c(c1)c1cc(-c3cc4c5cccc6c7ccccc7n(c4s3)c65)cc3c4ccccc4n2c13
• InChI: InChI=1S/C34H18N2S/c1-6-15-30-20(8-1)23-11-7-12-24-27-18-31(37-34(27)36(30)32(23)24)19-16-25-21-9-2-4-13-28(21)35-29-14-5-3-10-22(29)26(17-19)33(25)35/h1-18H
• InChIKey: RMABPVQVXYYINA-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 8.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

The IUPAC name of 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene (CID 163298329) is 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene.

What is the SMILES notation for 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

The canonical SMILES for 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene is c1ccc2c(c1)c1cc(-c3cc4c5cccc6c7ccccc7n(c4s3)c65)cc3c4ccccc4n2c13.

What is the InChIKey of 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

The InChIKey is RMABPVQVXYYINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N2S/c1-6-15-30-20(8-1)23-11-7-12-24-27-18-31(37-34(27)36(30)32(23)24)19-16-25-21-9-2-4-13-28(21)35-29-14-5-3-10-22(29)26(17-19)33(25)35/h1-18H.

What are the key properties of 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene has a molecular weight of 486.60 g/mol, XLogP of 9.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene is sourced from PubChem (CID 163298329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).