19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene

C46H31N5S — CID 166949487

About 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene

19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene (PubChem CID 166949487) has the molecular formula C46H31N5S and a molecular weight of 685.86 g/mol. Its IUPAC name is 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene.

Molecular Properties

• Compound Name: 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene
• PubChem CID: 166949487
• Molecular Formula: C46H31N5S
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.23
• IUPAC Name: 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene
• SMILES: C=C/C=C\c1c(C)c2ccc3c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4sc3c2n1-c1ccccc1
• InChI: InChI=1S/C46H31N5S/c1-3-4-23-38-29(2)33-25-27-36-37-28-26-35-34-22-14-15-24-39(34)51(41(35)43(37)52-42(36)40(33)50(38)32-20-12-7-13-21-32)46-48-44(30-16-8-5-9-17-30)47-45(49-46)31-18-10-6-11-19-31/h3-28H,1H2,2H3/b23-4-
• InChIKey: GWZQHFZQKMLQSU-WVHIBCRRSA-N
• XLogP: 12.12
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene?

The IUPAC name of 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene (CID 166949487) is 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene.

What is the SMILES notation for 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene?

The canonical SMILES for 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene is C=C/C=C\c1c(C)c2ccc3c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4sc3c2n1-c1ccccc1.

What is the InChIKey of 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene?

The InChIKey is GWZQHFZQKMLQSU-WVHIBCRRSA-N. The full InChI is InChI=1S/C46H31N5S/c1-3-4-23-38-29(2)33-25-27-36-37-28-26-35-34-22-14-15-24-39(34)51(41(35)43(37)52-42(36)40(33)50(38)32-20-12-7-13-21-32)46-48-44(30-16-8-5-9-17-30)47-45(49-46)31-18-10-6-11-19-31/h3-28H,1H2,2H3/b23-4-.

What are the key properties of 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene?

19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene has a molecular weight of 685.86 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-20-phenyl-23-thia-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene is sourced from PubChem (CID 166949487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).