(Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine

C40H26N4S — CID 145390803

About (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine

(Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine (PubChem CID 145390803) has the molecular formula C40H26N4S and a molecular weight of 594.74 g/mol. Its IUPAC name is (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine.

Molecular Properties

• Compound Name: (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine
• PubChem CID: 145390803
• Molecular Formula: C40H26N4S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.19
• IUPAC Name: (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine
• SMILES: C=C/N=C(\C=C/C)c1nc2ccccc2nc1-n1c2ccccc2c2c3ccccc3c3c4ccc5ccccc5c4sc3c21
• InChI: InChI=1S/C40H26N4S/c1-3-13-32(41-4-2)36-40(43-31-20-11-10-19-30(31)42-36)44-33-21-12-9-18-28(33)34-26-16-7-8-17-27(26)35-29-23-22-24-14-5-6-15-25(24)38(29)45-39(35)37(34)44/h3-23H,2H2,1H3/b13-3-,41-32+
• InChIKey: SYKXZAMMNCVWNO-OPHAKPKGSA-N
• XLogP: 10.91
• TPSA: 43.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine?

The IUPAC name of (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine (CID 145390803) is (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine.

What is the SMILES notation for (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine?

The canonical SMILES for (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine is C=C/N=C(\C=C/C)c1nc2ccccc2nc1-n1c2ccccc2c2c3ccccc3c3c4ccc5ccccc5c4sc3c21.

What is the InChIKey of (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine?

The InChIKey is SYKXZAMMNCVWNO-OPHAKPKGSA-N. The full InChI is InChI=1S/C40H26N4S/c1-3-13-32(41-4-2)36-40(43-31-20-11-10-19-30(31)42-36)44-33-21-12-9-18-28(33)34-26-16-7-8-17-27(26)35-29-23-22-24-14-5-6-15-25(24)38(29)45-39(35)37(34)44/h3-23H,2H2,1H3/b13-3-,41-32+.

What are the key properties of (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine?

(Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine has a molecular weight of 594.74 g/mol, XLogP of 10.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-ethenyl-1-[3-(28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-3-yl)quinoxalin-2-yl]but-2-en-1-imine is sourced from PubChem (CID 145390803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).