19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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

C70H47N5S — CID 166949509

About 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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 166949509) has the molecular formula C70H47N5S and a molecular weight of 990.25 g/mol. Its IUPAC name is 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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: 166949509
• Molecular Formula: C70H47N5S
• Molecular Weight: 990.25 g/mol
• Exact Mass: 989.36
• IUPAC Name: 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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(-c6ccc(-c7nc(-c8cccc(-c9ccccc9)c8)nc(-c8ccccc8-c8ccccc8)n7)cc6)c5c4sc3c2n1-c1ccccc1-c1ccccc1
• InChI: InChI=1S/C70H47N5S/c1-3-4-33-61-45(2)53-40-42-58-59-43-41-57-56-31-17-19-35-63(56)74(65(57)67(59)76-66(58)64(53)75(61)62-34-18-16-30-55(62)48-25-12-7-13-26-48)52-38-36-49(37-39-52)68-71-69(51-28-20-27-50(44-51)46-21-8-5-9-22-46)73-70(72-68)60-32-15-14-29-54(60)47-23-10-6-11-24-47/h3-44H,1H2,2H3/b33-4-
• InChIKey: KFRIOIXESFMKTD-YQJDSCBESA-N
• XLogP: 18.79
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.25
LogP ≤ 5	18.79
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]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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 166949509) is 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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(-c6ccc(-c7nc(-c8cccc(-c9ccccc9)c8)nc(-c8ccccc8-c8ccccc8)n7)cc6)c5c4sc3c2n1-c1ccccc1-c1ccccc1.

What is the InChIKey of 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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 KFRIOIXESFMKTD-YQJDSCBESA-N. The full InChI is InChI=1S/C70H47N5S/c1-3-4-33-61-45(2)53-40-42-58-59-43-41-57-56-31-17-19-35-63(56)74(65(57)67(59)76-66(58)64(53)75(61)62-34-18-16-30-55(62)48-25-12-7-13-26-48)52-38-36-49(37-39-52)68-71-69(51-28-20-27-50(44-51)46-21-8-5-9-22-46)73-70(72-68)60-32-15-14-29-54(60)47-23-10-6-11-24-47/h3-44H,1H2,2H3/b33-4-.

What are the key properties of 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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 990.25 g/mol, XLogP of 18.79, 10 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]-18-methyl-20-(2-phenylphenyl)-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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 166949509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).