13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene

C44H36N8O6 — CID 102343611

IUPAC13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene
SMILESc1ccc(-c2nc3cc4c(cc3nc2-c2ccccn2)OCCOCCOc2cc3nc(-c5ccccn5)c(-c5ccccn5)nc3cc2OCCOCCO4)nc1
InChIInChI=1S/C44H36N8O6/c1-5-13-45-29(9-1)41-42(30-10-2-6-14-46-30)50-34-26-38-37(25-33(34)49-41)55-21-17-53-19-23-57-39-27-35-36(28-40(39)58-24-20-54-18-22-56-38)52-44(32-12-4-8-16-48-32)43(51-35)31-11-3-7-15-47-31/h1-16,25-28H,17-24H2
InChIKeyNQLFVLJNIWQFEX-UHFFFAOYSA-N
MW772.82 g/mol
LogP7.08
Rot. Bonds4

About 13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene

13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene (PubChem CID 102343611) has the molecular formula C44H36N8O6 and a molecular weight of 772.82 g/mol. Its IUPAC name is 13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene.

Molecular Properties

Compound Name13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene
PubChem CID102343611
Molecular FormulaC44H36N8O6
Molecular Weight772.82 g/mol
Exact Mass772.28
IUPAC Name13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene
SMILESc1ccc(-c2nc3cc4c(cc3nc2-c2ccccn2)OCCOCCOc2cc3nc(-c5ccccn5)c(-c5ccccn5)nc3cc2OCCOCCO4)nc1
InChIInChI=1S/C44H36N8O6/c1-5-13-45-29(9-1)41-42(30-10-2-6-14-46-30)50-34-26-38-37(25-33(34)49-41)55-21-17-53-19-23-57-39-27-35-36(28-40(39)58-24-20-54-18-22-56-38)52-44(32-12-4-8-16-48-32)43(51-35)31-11-3-7-15-47-31/h1-16,25-28H,17-24H2
InChIKeyNQLFVLJNIWQFEX-UHFFFAOYSA-N
XLogP7.08
TPSA158.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.82
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene?
The IUPAC name of 13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene (CID 102343611) is 13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene.
What is the SMILES notation for 13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene?
The canonical SMILES for 13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene is c1ccc(-c2nc3cc4c(cc3nc2-c2ccccn2)OCCOCCOc2cc3nc(-c5ccccn5)c(-c5ccccn5)nc3cc2OCCOCCO4)nc1.
What is the InChIKey of 13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene?
The InChIKey is NQLFVLJNIWQFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N8O6/c1-5-13-45-29(9-1)41-42(30-10-2-6-14-46-30)50-34-26-38-37(25-33(34)49-41)55-21-17-53-19-23-57-39-27-35-36(28-40(39)58-24-20-54-18-22-56-38)52-44(32-12-4-8-16-48-32)43(51-35)31-11-3-7-15-47-31/h1-16,25-28H,17-24H2.
What are the key properties of 13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene?
13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene has a molecular weight of 772.82 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,30,31-tetrapyridin-2-yl-2,5,8,19,22,25-hexaoxa-12,15,29,32-tetrazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-1(26),9(18),10,12,14,16,27,29,31,33-decaene is sourced from PubChem (CID 102343611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).