2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine

C46H24N10O2 — CID 58233420

IUPAC2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4ccc5oc6cc(-c7nc(-c8ccccn8)nc(-c8ccccn8)n7)cc7ccc8oc(c3)c4c5-c8c76)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/C46H24N10O2/c1-5-17-47-29(9-1)43-51-41(52-44(55-43)30-10-2-6-18-48-30)27-21-25-13-15-34-39-37(25)35(23-27)57-33-16-14-26-22-28(24-36(58-34)38(26)40(33)39)42-53-45(31-11-3-7-19-49-31)56-46(54-42)32-12-4-8-20-50-32/h1-24H
InChIKeyXPRFUAPQQPBJOH-UHFFFAOYSA-N
MW748.77 g/mol
LogP9.98
Rot. Bonds6

About 2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine

2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine (PubChem CID 58233420) has the molecular formula C46H24N10O2 and a molecular weight of 748.77 g/mol. Its IUPAC name is 2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine
PubChem CID58233420
Molecular FormulaC46H24N10O2
Molecular Weight748.77 g/mol
Exact Mass748.21
IUPAC Name2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc4ccc5oc6cc(-c7nc(-c8ccccn8)nc(-c8ccccn8)n7)cc7ccc8oc(c3)c4c5-c8c76)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/C46H24N10O2/c1-5-17-47-29(9-1)43-51-41(52-44(55-43)30-10-2-6-18-48-30)27-21-25-13-15-34-39-37(25)35(23-27)57-33-16-14-26-22-28(24-36(58-34)38(26)40(33)39)42-53-45(31-11-3-7-19-49-31)56-46(54-42)32-12-4-8-20-50-32/h1-24H
InChIKeyXPRFUAPQQPBJOH-UHFFFAOYSA-N
XLogP9.98
TPSA155.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.77
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine?
The IUPAC name of 2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine (CID 58233420) is 2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine?
The canonical SMILES for 2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine is c1ccc(-c2nc(-c3cc4ccc5oc6cc(-c7nc(-c8ccccn8)nc(-c8ccccn8)n7)cc7ccc8oc(c3)c4c5-c8c76)nc(-c3ccccn3)n2)nc1.
What is the InChIKey of 2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine?
The InChIKey is XPRFUAPQQPBJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N10O2/c1-5-17-47-29(9-1)43-51-41(52-44(55-43)30-10-2-6-18-48-30)27-21-25-13-15-34-39-37(25)35(23-27)57-33-16-14-26-22-28(24-36(58-34)38(26)40(33)39)42-53-45(31-11-3-7-19-49-31)56-46(54-42)32-12-4-8-20-50-32/h1-24H.
What are the key properties of 2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine?
2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine has a molecular weight of 748.77 g/mol, XLogP of 9.98, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[15-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,6-dipyridin-2-yl-1,3,5-triazine is sourced from PubChem (CID 58233420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).