4-[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]-1,2-dihydropyridine

C34H26N2S2 — CID 118860725

IUPAC4-[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]-1,2-dihydropyridine
SMILESC1=CCNC(c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(C4=CCNC=C4)ccc2-3)=C1
InChIInChI=1S/C34H26N2S2/c1-3-10-31-26(7-1)27-8-2-4-11-32(27)38-34-22-25(30-9-5-6-18-36-30)13-15-29(34)28-14-12-24(21-33(28)37-31)23-16-19-35-20-17-23/h1-17,19,21-22,35-36H,18,20H2
InChIKeyFNMNZHWBAYLVJV-UHFFFAOYSA-N
MW526.73 g/mol
LogP8.64
Rot. Bonds2

About 4-[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]-1,2-dihydropyridine

4-[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]-1,2-dihydropyridine (PubChem CID 118860725) has the molecular formula C34H26N2S2 and a molecular weight of 526.73 g/mol. Its IUPAC name is 4-[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]-1,2-dihydropyridine.

Molecular Properties

Compound Name4-[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]-1,2-dihydropyridine
PubChem CID118860725
Molecular FormulaC34H26N2S2
Molecular Weight526.73 g/mol
Exact Mass526.15
IUPAC Name4-[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]-1,2-dihydropyridine
SMILESC1=CCNC(c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(C4=CCNC=C4)ccc2-3)=C1
InChIInChI=1S/C34H26N2S2/c1-3-10-31-26(7-1)27-8-2-4-11-32(27)38-34-22-25(30-9-5-6-18-36-30)13-15-29(34)28-14-12-24(21-33(28)37-31)23-16-19-35-20-17-23/h1-17,19,21-22,35-36H,18,20H2
InChIKeyFNMNZHWBAYLVJV-UHFFFAOYSA-N
XLogP8.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[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]-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,N-bis(9-phenyl-9-thioxanthenyl)ethylenediamine: toluene (1:1)
CID 168354594
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
6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine
CID 118860615
5-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-1-methyl-2H-pyrimidine
CID 118860722

Frequently Asked Questions

What is the IUPAC name of 4-[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]-1,2-dihydropyridine?
The IUPAC name of 4-[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]-1,2-dihydropyridine (CID 118860725) is 4-[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]-1,2-dihydropyridine.
What is the SMILES notation for 4-[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]-1,2-dihydropyridine?
The canonical SMILES for 4-[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]-1,2-dihydropyridine is C1=CCNC(c2ccc3c(c2)Sc2ccccc2-c2ccccc2Sc2cc(C4=CCNC=C4)ccc2-3)=C1.
What is the InChIKey of 4-[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]-1,2-dihydropyridine?
The InChIKey is FNMNZHWBAYLVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2S2/c1-3-10-31-26(7-1)27-8-2-4-11-32(27)38-34-22-25(30-9-5-6-18-36-30)13-15-29(34)28-14-12-24(21-33(28)37-31)23-16-19-35-20-17-23/h1-17,19,21-22,35-36H,18,20H2.
What are the key properties of 4-[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]-1,2-dihydropyridine?
4-[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]-1,2-dihydropyridine has a molecular weight of 526.73 g/mol, XLogP of 8.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-1,2-dihydropyridine is sourced from PubChem (CID 118860725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).