10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene

C82H47N7O2 — CID 164839346

About 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene

10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene (PubChem CID 164839346) has the molecular formula C82H47N7O2 and a molecular weight of 1162.33 g/mol. Its IUPAC name is 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene.

Molecular Properties

• Compound Name: 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene
• PubChem CID: 164839346
• Molecular Formula: C82H47N7O2
• Molecular Weight: 1162.33 g/mol
• Exact Mass: 1161.38
• IUPAC Name: 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)c3cc(-c5cc(-c6ccc7c(c6)oc6ccccc67)cc(-c6ccc7c(c6)oc6ccccc67)n5)cc5c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7cccc(c76)n4c53)n2)cc1
• InChI: InChI=1S/C82H47N7O2/c1-5-18-48(19-6-1)69-47-70(49-20-7-2-8-21-49)85-81(84-69)54-34-39-71-64(40-54)66-42-56(68-44-55(52-32-35-59-57-26-13-15-30-73(57)90-75(59)45-52)43-67(83-68)53-33-36-60-58-27-14-16-31-74(58)91-76(60)46-53)41-65-62-37-38-63(61-28-17-29-72(77(61)62)89(71)78(65)66)82-87-79(50-22-9-3-10-23-50)86-80(88-82)51-24-11-4-12-25-51/h1-47H
• InChIKey: CIZZPJPCNTUYBO-UHFFFAOYSA-N
• XLogP: 21.16
• TPSA: 108.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.33
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene?

The IUPAC name of 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene (CID 164839346) is 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene.

What is the SMILES notation for 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene?

The canonical SMILES for 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)c3cc(-c5cc(-c6ccc7c(c6)oc6ccccc67)cc(-c6ccc7c(c6)oc6ccccc67)n5)cc5c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c7cccc(c76)n4c53)n2)cc1.

What is the InChIKey of 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene?

The InChIKey is CIZZPJPCNTUYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H47N7O2/c1-5-18-48(19-6-1)69-47-70(49-20-7-2-8-21-49)85-81(84-69)54-34-39-71-64(40-54)66-42-56(68-44-55(52-32-35-59-57-26-13-15-30-73(57)90-75(59)45-52)43-67(83-68)53-33-36-60-58-27-14-16-31-74(58)91-76(60)46-53)41-65-62-37-38-63(61-28-17-29-72(77(61)62)89(71)78(65)66)82-87-79(50-22-9-3-10-23-50)86-80(88-82)51-24-11-4-12-25-51/h1-47H.

What are the key properties of 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene?

10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene has a molecular weight of 1162.33 g/mol, XLogP of 21.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4,6-di(dibenzofuran-3-yl)-2-pyridinyl]-5-(4,6-diphenylpyrimidin-2-yl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13(23),14,16,18,20-undecaene is sourced from PubChem (CID 164839346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).