6-[24-(3-phenylphenyl)-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

C41H29NS2 — CID 118860931

IUPAC6-[24-(3-phenylphenyl)-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(-c4cccc(-c5ccccc5)c4)ccc2-3)=C1
InChIInChI=1S/C41H29NS2/c1-2-11-28(12-3-1)29-13-10-14-30(25-29)31-20-22-35-36-23-21-32(37-17-8-9-24-42-37)27-41(36)44-39-19-7-5-16-34(39)33-15-4-6-18-38(33)43-40(35)26-31/h1-23,25-27,42H,24H2
InChIKeyAMMTXMIZLAKGQC-UHFFFAOYSA-N
MW599.82 g/mol
LogP11.47
Rot. Bonds3

About 6-[24-(3-phenylphenyl)-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

6-[24-(3-phenylphenyl)-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 118860931) has the molecular formula C41H29NS2 and a molecular weight of 599.82 g/mol. Its IUPAC name is 6-[24-(3-phenylphenyl)-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 Name6-[24-(3-phenylphenyl)-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 CID118860931
Molecular FormulaC41H29NS2
Molecular Weight599.82 g/mol
Exact Mass599.17
IUPAC Name6-[24-(3-phenylphenyl)-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(-c4cccc(-c5ccccc5)c4)ccc2-3)=C1
InChIInChI=1S/C41H29NS2/c1-2-11-28(12-3-1)29-13-10-14-30(25-29)31-20-22-35-36-23-21-32(37-17-8-9-24-42-37)27-41(36)44-39-19-7-5-16-34(39)33-15-4-6-18-38(33)43-40(35)26-31/h1-23,25-27,42H,24H2
InChIKeyAMMTXMIZLAKGQC-UHFFFAOYSA-N
XLogP11.47
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 ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[24-(3-phenylphenyl)-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

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trans-N,N'-bis(9-phenyl-9-thioxanthenyl)cyclohexane-1,4-diamine
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N,N'-bis(9-cyclohexyl-9-thioxanthenyl)ethylenediamine
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trans-N,N'-bis(9-phenyl-9-thioxanthenyl)cyclohexane-1,2-diamine
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N-(anthracen-9-ylmethyl)-2-phenylsulfanylethanamine
CID 168339128
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
Adamantan-1-yl-(2'-methylsulfanyl-biphenyl-4-ylmethyl)-amine
CID 71609850
N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline
CID 118860494
6-[3,10a-dimethyl-4-(3-phenylphenyl)spiro[4,5-dihydro-3H-thioxanthene-9,9'-thioxanthene]-3'-yl]-1,2-dihydropyridine
CID 118860615
(2Z,4Z)-6-methylidene-1-phenyl-10-[11-(1,2,3,6-tetrahydropyridin-2-yl)-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl]-1-benzazocine
CID 118860699

Frequently Asked Questions

What is the IUPAC name of 6-[24-(3-phenylphenyl)-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 6-[24-(3-phenylphenyl)-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 118860931) is 6-[24-(3-phenylphenyl)-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 6-[24-(3-phenylphenyl)-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 6-[24-(3-phenylphenyl)-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(-c4cccc(-c5ccccc5)c4)ccc2-3)=C1.
What is the InChIKey of 6-[24-(3-phenylphenyl)-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 AMMTXMIZLAKGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29NS2/c1-2-11-28(12-3-1)29-13-10-14-30(25-29)31-20-22-35-36-23-21-32(37-17-8-9-24-42-37)27-41(36)44-39-19-7-5-16-34(39)33-15-4-6-18-38(33)43-40(35)26-31/h1-23,25-27,42H,24H2.
What are the key properties of 6-[24-(3-phenylphenyl)-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?
6-[24-(3-phenylphenyl)-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 599.82 g/mol, XLogP of 11.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[24-(3-phenylphenyl)-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 118860931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).