2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine

C41H29NS2 — CID 118860865

IUPAC2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine
SMILESC1=CC(c2ccccc2)NC(c2ccc3c(c2)Sc2cc(-c4ccccc4)ccc2-c2ccccc2Sc2ccccc2-3)=C1
InChIInChI=1S/C41H29NS2/c1-3-12-28(13-4-1)30-22-24-34-32-16-7-9-20-38(32)43-39-21-10-8-17-33(39)35-25-23-31(27-41(35)44-40(34)26-30)37-19-11-18-36(42-37)29-14-5-2-6-15-29/h1-27,36,42H
InChIKeyIQVXTUSPHUGBND-UHFFFAOYSA-N
MW599.82 g/mol
LogP11.55
Rot. Bonds3

About 2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine

2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine (PubChem CID 118860865) has the molecular formula C41H29NS2 and a molecular weight of 599.82 g/mol. Its IUPAC name is 2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine.

Molecular Properties

Compound Name2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine
PubChem CID118860865
Molecular FormulaC41H29NS2
Molecular Weight599.82 g/mol
Exact Mass599.17
IUPAC Name2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine
SMILESC1=CC(c2ccccc2)NC(c2ccc3c(c2)Sc2cc(-c4ccccc4)ccc2-c2ccccc2Sc2ccccc2-3)=C1
InChIInChI=1S/C41H29NS2/c1-3-12-28(13-4-1)30-22-24-34-32-16-7-9-20-38(32)43-39-21-10-8-17-33(39)35-25-23-31(27-41(35)44-40(34)26-30)37-19-11-18-36(42-37)29-14-5-2-6-15-29/h1-27,36,42H
InChIKeyIQVXTUSPHUGBND-UHFFFAOYSA-N
XLogP11.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-phenyl-6-(11-phenyl-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)-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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine?
The IUPAC name of 2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine (CID 118860865) is 2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine.
What is the SMILES notation for 2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine?
The canonical SMILES for 2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine is C1=CC(c2ccccc2)NC(c2ccc3c(c2)Sc2cc(-c4ccccc4)ccc2-c2ccccc2Sc2ccccc2-3)=C1.
What is the InChIKey of 2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine?
The InChIKey is IQVXTUSPHUGBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29NS2/c1-3-12-28(13-4-1)30-22-24-34-32-16-7-9-20-38(32)43-39-21-10-8-17-33(39)35-25-23-31(27-41(35)44-40(34)26-30)37-19-11-18-36(42-37)29-14-5-2-6-15-29/h1-27,36,42H.
What are the key properties of 2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine?
2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine has a molecular weight of 599.82 g/mol, XLogP of 11.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(11-phenyl-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)-1,2-dihydropyridine is sourced from PubChem (CID 118860865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).