(Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine

C35H22N6OS2 — CID 138741305

IUPAC(Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine
SMILESC=C/N=C(\C=C/C)c1cccc(-c2nc3cc4c(cc3s2)oc2cc3sc(-c5cccc(-c6ccccn6)n5)nc3cc24)n1
InChIInChI=1S/C35H22N6OS2/c1-3-9-22(36-4-2)24-11-7-13-26(38-24)34-40-28-16-20-21-17-29-33(19-31(21)42-30(20)18-32(28)43-34)44-35(41-29)27-14-8-12-25(39-27)23-10-5-6-15-37-23/h3-19H,2H2,1H3/b9-3-,36-22+
InChIKeyPNHISHDSEZCXPK-GILCWXEDSA-N
MW606.74 g/mol
LogP9.50
Rot. Bonds6

About (Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine

(Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine (PubChem CID 138741305) has the molecular formula C35H22N6OS2 and a molecular weight of 606.74 g/mol. Its IUPAC name is (Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine
PubChem CID138741305
Molecular FormulaC35H22N6OS2
Molecular Weight606.74 g/mol
Exact Mass606.13
IUPAC Name(Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine
SMILESC=C/N=C(\C=C/C)c1cccc(-c2nc3cc4c(cc3s2)oc2cc3sc(-c5cccc(-c6ccccn6)n5)nc3cc24)n1
InChIInChI=1S/C35H22N6OS2/c1-3-9-22(36-4-2)24-11-7-13-26(38-24)34-40-28-16-20-21-17-29-33(19-31(21)42-30(20)18-32(28)43-34)44-35(41-29)27-14-8-12-25(39-27)23-10-5-6-15-37-23/h3-19H,2H2,1H3/b9-3-,36-22+
InChIKeyPNHISHDSEZCXPK-GILCWXEDSA-N
XLogP9.50
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine?
The IUPAC name of (Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine (CID 138741305) is (Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine.
What is the SMILES notation for (Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine?
The canonical SMILES for (Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine is C=C/N=C(\C=C/C)c1cccc(-c2nc3cc4c(cc3s2)oc2cc3sc(-c5cccc(-c6ccccn6)n5)nc3cc24)n1.
What is the InChIKey of (Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine?
The InChIKey is PNHISHDSEZCXPK-GILCWXEDSA-N. The full InChI is InChI=1S/C35H22N6OS2/c1-3-9-22(36-4-2)24-11-7-13-26(38-24)34-40-28-16-20-21-17-29-33(19-31(21)42-30(20)18-32(28)43-34)44-35(41-29)27-14-8-12-25(39-27)23-10-5-6-15-37-23/h3-19H,2H2,1H3/b9-3-,36-22+.
What are the key properties of (Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine?
(Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine has a molecular weight of 606.74 g/mol, XLogP of 9.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethenyl-1-[6-[16-(6-pyridin-2-yl-2-pyridinyl)-11-oxa-7,15-dithia-5,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),5,9,12,14(18),16-octaen-6-yl]-2-pyridinyl]but-2-en-1-imine is sourced from PubChem (CID 138741305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).