(Z)-N-[[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]methyl]prop-1-ene-1,3-diamine

C33H29N3S2 — CID 118860817

IUPAC(Z)-N-[[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]methyl]prop-1-ene-1,3-diamine
SMILESNC/C=C\NCc1ccc2c(c1)Sc1ccccc1-c1ccccc1Sc1cc(C3=CC=CCN3)ccc1-2
InChIInChI=1S/C33H29N3S2/c34-17-7-18-35-22-23-13-15-27-28-16-14-24(29-10-5-6-19-36-29)21-33(28)38-31-12-4-2-9-26(31)25-8-1-3-11-30(25)37-32(27)20-23/h1-16,18,20-21,35-36H,17,19,22,34H2/b18-7-
InChIKeyIXPKCXKWVMNIFP-WSVATBPTSA-N
MW531.75 g/mol
LogP7.70
Rot. Bonds5

About (Z)-N-[[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]methyl]prop-1-ene-1,3-diamine

(Z)-N-[[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]methyl]prop-1-ene-1,3-diamine (PubChem CID 118860817) has the molecular formula C33H29N3S2 and a molecular weight of 531.75 g/mol. Its IUPAC name is (Z)-N-[[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]methyl]prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-N-[[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]methyl]prop-1-ene-1,3-diamine
PubChem CID118860817
Molecular FormulaC33H29N3S2
Molecular Weight531.75 g/mol
Exact Mass531.18
IUPAC Name(Z)-N-[[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]methyl]prop-1-ene-1,3-diamine
SMILESNC/C=C\NCc1ccc2c(c1)Sc1ccccc1-c1ccccc1Sc1cc(C3=CC=CCN3)ccc1-2
InChIInChI=1S/C33H29N3S2/c34-17-7-18-35-22-23-13-15-27-28-16-14-24(29-10-5-6-19-36-29)21-33(28)38-31-12-4-2-9-26(31)25-8-1-3-11-30(25)37-32(27)20-23/h1-16,18,20-21,35-36H,17,19,22,34H2/b18-7-
InChIKeyIXPKCXKWVMNIFP-WSVATBPTSA-N
XLogP7.70
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.75
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (Z)-N-[[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]methyl]prop-1-ene-1,3-diamine 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 (Z)-N-[[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]methyl]prop-1-ene-1,3-diamine?
The IUPAC name of (Z)-N-[[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]methyl]prop-1-ene-1,3-diamine (CID 118860817) is (Z)-N-[[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]methyl]prop-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-N-[[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]methyl]prop-1-ene-1,3-diamine?
The canonical SMILES for (Z)-N-[[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]methyl]prop-1-ene-1,3-diamine is NC/C=C\NCc1ccc2c(c1)Sc1ccccc1-c1ccccc1Sc1cc(C3=CC=CCN3)ccc1-2.
What is the InChIKey of (Z)-N-[[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]methyl]prop-1-ene-1,3-diamine?
The InChIKey is IXPKCXKWVMNIFP-WSVATBPTSA-N. The full InChI is InChI=1S/C33H29N3S2/c34-17-7-18-35-22-23-13-15-27-28-16-14-24(29-10-5-6-19-36-29)21-33(28)38-31-12-4-2-9-26(31)25-8-1-3-11-30(25)37-32(27)20-23/h1-16,18,20-21,35-36H,17,19,22,34H2/b18-7-.
What are the key properties of (Z)-N-[[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]methyl]prop-1-ene-1,3-diamine?
(Z)-N-[[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]methyl]prop-1-ene-1,3-diamine has a molecular weight of 531.75 g/mol, XLogP of 7.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[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]methyl]prop-1-ene-1,3-diamine is sourced from PubChem (CID 118860817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).