2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine

C46H32N2S2 — CID 118860842

IUPAC2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine
SMILESC1=CCNC(c2ccc3c(c2)Sc2cc(-c4ccccn4)ccc2-c2ccc(-c4ccccc4)cc2Sc2cc(-c4ccccc4)ccc2-3)=C1
InChIInChI=1S/C46H32N2S2/c1-3-11-31(12-4-1)33-17-21-37-39-23-19-35(41-15-7-9-25-47-41)29-45(39)50-46-30-36(42-16-8-10-26-48-42)20-24-40(46)38-22-18-34(32-13-5-2-6-14-32)28-44(38)49-43(37)27-33/h1-25,27-30,48H,26H2
InChIKeyAAMIIHLZURFSJM-UHFFFAOYSA-N
MW676.91 g/mol
LogP12.53
Rot. Bonds4

About 2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine

2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine (PubChem CID 118860842) has the molecular formula C46H32N2S2 and a molecular weight of 676.91 g/mol. Its IUPAC name is 2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine.

Molecular Properties

Compound Name2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine
PubChem CID118860842
Molecular FormulaC46H32N2S2
Molecular Weight676.91 g/mol
Exact Mass676.20
IUPAC Name2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine
SMILESC1=CCNC(c2ccc3c(c2)Sc2cc(-c4ccccn4)ccc2-c2ccc(-c4ccccc4)cc2Sc2cc(-c4ccccc4)ccc2-3)=C1
InChIInChI=1S/C46H32N2S2/c1-3-11-31(12-4-1)33-17-21-37-39-23-19-35(41-15-7-9-25-47-41)29-45(39)50-46-30-36(42-16-8-10-26-48-42)20-24-40(46)38-22-18-34(32-13-5-2-6-14-32)28-44(38)49-43(37)27-33/h1-25,27-30,48H,26H2
InChIKeyAAMIIHLZURFSJM-UHFFFAOYSA-N
XLogP12.53
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.91
LogP ≤ 512.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine with MolForge

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Related Compounds

2-[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]pyrazine
CID 118861162
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
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
2-[3-(1,2-dihydropyridin-6-yl)-5-triphenylen-2-ylphenyl]pyridine
CID 146359971
2-(1,2-dihydropyridin-6-yl)-5-[3-phenyl-10-(6-pyridin-2-yl-3-pyridinyl)anthracen-9-yl]pyridine
CID 167110101
2-[24-(1,2-dihydropyridin-2-yl)-11,18-bis(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine
CID 118861048
2-[3-[4-(1,2-dihydropyridin-6-yl)phenyl]-5-(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 130184177
2-[3-[4-[4-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 171461302
5-[6,10-bis(6-pyridin-2-yl-3-pyridinyl)triphenylen-2-yl]-2-(1,2-dihydropyridin-6-yl)pyridine
CID 130312510
2-[3-(1,2-dihydropyridin-6-yl)-6,8-dipyridin-2-ylpyren-1-yl]pyridine
CID 89294796
2-[3-(3-phenylphenyl)-4-[2-[3-[2-[2-(3-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 153434547
7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline
CID 134559457

Frequently Asked Questions

What is the IUPAC name of 2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine?
The IUPAC name of 2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine (CID 118860842) is 2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine.
What is the SMILES notation for 2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine?
The canonical SMILES for 2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine is C1=CCNC(c2ccc3c(c2)Sc2cc(-c4ccccn4)ccc2-c2ccc(-c4ccccc4)cc2Sc2cc(-c4ccccc4)ccc2-3)=C1.
What is the InChIKey of 2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine?
The InChIKey is AAMIIHLZURFSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2S2/c1-3-11-31(12-4-1)33-17-21-37-39-23-19-35(41-15-7-9-25-47-41)29-45(39)50-46-30-36(42-16-8-10-26-48-42)20-24-40(46)38-22-18-34(32-13-5-2-6-14-32)28-44(38)49-43(37)27-33/h1-25,27-30,48H,26H2.
What are the key properties of 2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine?
2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine has a molecular weight of 676.91 g/mol, XLogP of 12.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(1,2-dihydropyridin-6-yl)-18,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine is sourced from PubChem (CID 118860842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).