6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine

C46H36N2S2 — CID 118860841

IUPAC6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine
SMILESC1=CCCC(c2ccc3c(c2)Sc2cc(C4=CC=CCN4)ccc2-c2ccc(C4=CC=CCN4)cc2Sc2cc(-c4ccccc4)ccc2-3)=C1
InChIInChI=1S/C46H36N2S2/c1-3-11-31(12-4-1)33-17-21-37-38-22-18-34(32-13-5-2-6-14-32)28-44(38)50-46-30-36(42-16-8-10-26-48-42)20-24-40(46)39-23-19-35(41-15-7-9-25-47-41)29-45(39)49-43(37)27-33/h1-5,7-13,15-24,27-30,47-48H,6,14,25-26H2
InChIKeyPHCIXQVDOFEKJL-UHFFFAOYSA-N
MW680.94 g/mol
LogP12.04
Rot. Bonds4

About 6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine

6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine (PubChem CID 118860841) has the molecular formula C46H36N2S2 and a molecular weight of 680.94 g/mol. Its IUPAC name is 6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine.

Molecular Properties

Compound Name6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine
PubChem CID118860841
Molecular FormulaC46H36N2S2
Molecular Weight680.94 g/mol
Exact Mass680.23
IUPAC Name6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine
SMILESC1=CCCC(c2ccc3c(c2)Sc2cc(C4=CC=CCN4)ccc2-c2ccc(C4=CC=CCN4)cc2Sc2cc(-c4ccccc4)ccc2-3)=C1
InChIInChI=1S/C46H36N2S2/c1-3-11-31(12-4-1)33-17-21-37-38-22-18-34(32-13-5-2-6-14-32)28-44(38)50-46-30-36(42-16-8-10-26-48-42)20-24-40(46)39-23-19-35(41-15-7-9-25-47-41)29-45(39)49-43(37)27-33/h1-5,7-13,15-24,27-30,47-48H,6,14,25-26H2
InChIKeyPHCIXQVDOFEKJL-UHFFFAOYSA-N
XLogP12.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 512.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine with MolForge

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Related Compounds

N,N'-bis(9-(4-fluorophenyl)-9-thioxanthenyl)ethylenediamine
CID 177821697
4-Fluoro-2-thianthren-1-yl-6-triphenylen-2-yl-1,2,3,6-tetrahydropyridine
CID 144214514
N,N'-bis(9-phenyl-9-thioxanthenyl)ethylenediamine
CID 132279257
trans-N,N'-bis(9-phenyl-9-thioxanthenyl)cyclohexane-1,4-diamine
CID 137321438
N,N'-bis(9-cyclohexyl-9-thioxanthenyl)ethylenediamine
CID 138753584
trans-N,N'-bis(9-phenyl-9-thioxanthenyl)cyclohexane-1,2-diamine
CID 146036748
N-(anthracen-9-ylmethyl)-2-phenylsulfanylethanamine
CID 168339128
N,N-bis(9-phenyl-9-thioxanthenyl)ethylenediamine: toluene (1:1)
CID 168354594
N,N-bis(9-phenyl-9-thioxanthenyl)ethylenediamine: N-methylaniline (1:1)
CID 168354596
N,N'-bis[(1-butylsulfanylnaphthalen-2-yl)methyl]hexane-1,6-diamine
CID 44531740
3,3,5,5-Tetramethyl-15,16-diphenyl-2,6-dithia-14,17-diazatricyclo[17.4.0.07,12]tricosa-1(23),7,9,11,19,21-hexaene
CID 68027618
N,N'-bis[(2-tert-butylsulfanylphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 89849652

Frequently Asked Questions

What is the IUPAC name of 6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine?
The IUPAC name of 6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine (CID 118860841) is 6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine.
What is the SMILES notation for 6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine?
The canonical SMILES for 6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine is C1=CCCC(c2ccc3c(c2)Sc2cc(C4=CC=CCN4)ccc2-c2ccc(C4=CC=CCN4)cc2Sc2cc(-c4ccccc4)ccc2-3)=C1.
What is the InChIKey of 6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine?
The InChIKey is PHCIXQVDOFEKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2S2/c1-3-11-31(12-4-1)33-17-21-37-38-22-18-34(32-13-5-2-6-14-32)28-44(38)50-46-30-36(42-16-8-10-26-48-42)20-24-40(46)39-23-19-35(41-15-7-9-25-47-41)29-45(39)49-43(37)27-33/h1-5,7-13,15-24,27-30,47-48H,6,14,25-26H2.
What are the key properties of 6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine?
6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine has a molecular weight of 680.94 g/mol, XLogP of 12.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[11-cyclohexa-1,3-dien-1-yl-24-(1,2-dihydropyridin-6-yl)-18-phenyl-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]-1,2-dihydropyridine is sourced from PubChem (CID 118860841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).