19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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

C64H43N5O — CID 166949472

About 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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 166949472) has the molecular formula C64H43N5O and a molecular weight of 898.08 g/mol. Its IUPAC name is 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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: 166949472
• Molecular Formula: C64H43N5O
• Molecular Weight: 898.08 g/mol
• Exact Mass: 897.35
• IUPAC Name: 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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)c5c4oc3c2n1-c1ccccc1
• InChI: InChI=1S/C64H43N5O/c1-3-4-30-56-41(2)49-36-38-53-54-39-37-52-51-28-16-17-31-57(51)69(59(52)61(54)70-60(53)58(49)68(56)47-25-12-7-13-26-47)48-34-32-44(33-35-48)62-65-63(46-24-18-23-45(40-46)42-19-8-5-9-20-42)67-64(66-62)55-29-15-14-27-50(55)43-21-10-6-11-22-43/h3-40H,1H2,2H3/b30-4-
• InChIKey: JUHKJJBCWBFBDM-JBXBRNPSSA-N
• XLogP: 16.65
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.08
LogP ≤ 5	16.65
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-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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 166949472) is 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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)c5c4oc3c2n1-c1ccccc1.

What is the InChIKey of 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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 JUHKJJBCWBFBDM-JBXBRNPSSA-N. The full InChI is InChI=1S/C64H43N5O/c1-3-4-30-56-41(2)49-36-38-53-54-39-37-52-51-28-16-17-31-57(51)69(59(52)61(54)70-60(53)58(49)68(56)47-25-12-7-13-26-47)48-34-32-44(33-35-48)62-65-63(46-24-18-23-45(40-46)42-19-8-5-9-20-42)67-64(66-62)55-29-15-14-27-50(55)43-21-10-6-11-22-43/h3-40H,1H2,2H3/b30-4-.

What are the key properties of 19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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 898.08 g/mol, XLogP of 16.65, 9 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-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-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 166949472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).