3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine

C40H28N2S2 — CID 118860871

About 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine

3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine (PubChem CID 118860871) has the molecular formula C40H28N2S2 and a molecular weight of 600.81 g/mol. Its IUPAC name is 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine
• PubChem CID: 118860871
• Molecular Formula: C40H28N2S2
• Molecular Weight: 600.81 g/mol
• Exact Mass: 600.17
• IUPAC Name: 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine
• SMILES: C1=CCNC(c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(-c4cccc(-c5cccnc5)c4)ccc2-3)=C1
• InChI: InChI=1S/C40H28N2S2/c1-3-15-37-32(12-1)33-13-2-4-16-38(33)44-40-25-30(36-14-5-6-22-42-36)18-20-35(40)34-19-17-29(24-39(34)43-37)27-9-7-10-28(23-27)31-11-8-21-41-26-31/h1-21,23-26,42H,22H2
• InChIKey: MYTPUCWWNCVFOR-UHFFFAOYSA-N
• XLogP: 10.87
• 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	10.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine?

The IUPAC name of 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine (CID 118860871) is 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine.

What is the SMILES notation for 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine?

The canonical SMILES for 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine is C1=CCNC(c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(-c4cccc(-c5cccnc5)c4)ccc2-3)=C1.

What is the InChIKey of 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine?

The InChIKey is MYTPUCWWNCVFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2S2/c1-3-15-37-32(12-1)33-13-2-4-16-38(33)44-40-25-30(36-14-5-6-22-42-36)18-20-35(40)34-19-17-29(24-39(34)43-37)27-9-7-10-28(23-27)31-11-8-21-41-26-31/h1-21,23-26,42H,22H2.

What are the key properties of 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine?

3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine has a molecular weight of 600.81 g/mol, XLogP of 10.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[24-(1,2-dihydropyridin-6-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]phenyl]pyridine is sourced from PubChem (CID 118860871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).