6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene

C48H32N2S — CID 142512929

About 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene

6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene (PubChem CID 142512929) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene.

Molecular Properties

• Compound Name: 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
• PubChem CID: 142512929
• Molecular Formula: C48H32N2S
• Molecular Weight: 668.87 g/mol
• Exact Mass: 668.23
• IUPAC Name: 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene
• SMILES: C=C/C=C(\C=C)n1c2ccc(-c3ccccc3)cc2c2c3sc4c(ccc5c4c4cc(-c6ccccc6)ccc4n5-c4ccccc4)c3ccc21
• InChI: InChI=1S/C48H32N2S/c1-3-14-35(4-2)49-41-25-21-33(31-15-8-5-9-16-31)29-39(41)45-43(49)27-23-37-38-24-28-44-46(48(38)51-47(37)45)40-30-34(32-17-10-6-11-18-32)22-26-42(40)50(44)36-19-12-7-13-20-36/h3-30H,1-2H2/b35-14+
• InChIKey: MZJQKNXAQHIGMW-YRJKAGBCSA-N
• XLogP: 13.81
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.87
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?

The IUPAC name of 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene (CID 142512929) is 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene.

What is the SMILES notation for 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?

The canonical SMILES for 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene is C=C/C=C(\C=C)n1c2ccc(-c3ccccc3)cc2c2c3sc4c(ccc5c4c4cc(-c6ccccc6)ccc4n5-c4ccccc4)c3ccc21.

What is the InChIKey of 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?

The InChIKey is MZJQKNXAQHIGMW-YRJKAGBCSA-N. The full InChI is InChI=1S/C48H32N2S/c1-3-14-35(4-2)49-41-25-21-33(31-15-8-5-9-16-31)29-39(41)45-43(49)27-23-37-38-24-28-44-46(48(38)51-47(37)45)40-30-34(32-17-10-6-11-18-32)22-26-42(40)50(44)36-19-12-7-13-20-36/h3-30H,1-2H2/b35-14+.

What are the key properties of 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene?

6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene has a molecular weight of 668.87 g/mol, XLogP of 13.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3E)-hexa-1,3,5-trien-3-yl]-10,20,24-triphenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene is sourced from PubChem (CID 142512929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).