2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine

C27H21NS2 — CID 169291815

About 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine

2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine (PubChem CID 169291815) has the molecular formula C27H21NS2 and a molecular weight of 423.61 g/mol. Its IUPAC name is 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine.

Molecular Properties

• Compound Name: 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine
• PubChem CID: 169291815
• Molecular Formula: C27H21NS2
• Molecular Weight: 423.61 g/mol
• Exact Mass: 423.11
• IUPAC Name: 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine
• SMILES: Cc1ccc2c(c1)sc1c(-c3cc(C(C)C)ccn3)cc3sc4ccccc4c3c12
• InChI: InChI=1S/C27H21NS2/c1-15(2)17-10-11-28-21(13-17)20-14-24-25(18-6-4-5-7-22(18)29-24)26-19-9-8-16(3)12-23(19)30-27(20)26/h4-15H,1-3H3
• InChIKey: XJFIEOCDILPJEI-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 12.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.61
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine?

The IUPAC name of 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine (CID 169291815) is 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine.

What is the SMILES notation for 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine?

The canonical SMILES for 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine is Cc1ccc2c(c1)sc1c(-c3cc(C(C)C)ccn3)cc3sc4ccccc4c3c12.

What is the InChIKey of 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine?

The InChIKey is XJFIEOCDILPJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NS2/c1-15(2)17-10-11-28-21(13-17)20-14-24-25(18-6-4-5-7-22(18)29-24)26-19-9-8-16(3)12-23(19)30-27(20)26/h4-15H,1-3H3.

What are the key properties of 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine?

2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine has a molecular weight of 423.61 g/mol, XLogP of 8.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine is sourced from PubChem (CID 169291815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).