2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine

C40H28N2S2 — CID 118860988

About 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine

2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine (PubChem CID 118860988) has the molecular formula C40H28N2S2 and a molecular weight of 600.81 g/mol. Its IUPAC name is 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine.

Molecular Properties

• Compound Name: 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine
• PubChem CID: 118860988
• Molecular Formula: C40H28N2S2
• Molecular Weight: 600.81 g/mol
• Exact Mass: 600.17
• IUPAC Name: 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine
• SMILES: C1=CC(c2ccccc2)NC(c2ccc3c(c2)Sc2cc(-c4ccccn4)ccc2-c2ccccc2Sc2ccccc2-3)=C1
• InChI: InChI=1S/C40H28N2S2/c1-2-11-27(12-3-1)35-16-10-17-36(42-35)29-21-23-33-31-14-5-7-19-38(31)43-37-18-6-4-13-30(37)32-22-20-28(34-15-8-9-24-41-34)25-39(32)44-40(33)26-29/h1-26,35,42H
• InChIKey: ALVTZDFRNZLDPQ-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine?

The IUPAC name of 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine (CID 118860988) is 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine.

What is the SMILES notation for 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine?

The canonical SMILES for 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine is C1=CC(c2ccccc2)NC(c2ccc3c(c2)Sc2cc(-c4ccccn4)ccc2-c2ccccc2Sc2ccccc2-3)=C1.

What is the InChIKey of 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine?

The InChIKey is ALVTZDFRNZLDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2S2/c1-2-11-27(12-3-1)35-16-10-17-36(42-35)29-21-23-33-31-14-5-7-19-38(31)43-37-18-6-4-13-30(37)32-22-20-28(34-15-8-9-24-41-34)25-39(32)44-40(33)26-29/h1-26,35,42H.

What are the key properties of 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine?

2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine has a molecular weight of 600.81 g/mol, XLogP of 10.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(2-phenyl-1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]pyridine is sourced from PubChem (CID 118860988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).