22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene

C57H36N16 — CID 118882709

IUPAC22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
SMILESCn1c2nc3nc(nc4[nH]c(nc5nc(nc1c(-c1ccncc1)c2-c1ccncc1)C(c1ccncc1)=C5c1ccncc1)c(-c1ccncc1)c4-c1ccncc1)C(c1ccncc1)=C3c1ccncc1
InChIInChI=1S/C57H36N16/c1-73-56-48(40-14-30-64-31-15-40)49(41-16-32-65-33-17-41)57(73)72-55-47(39-12-28-63-29-13-39)45(37-8-24-61-25-9-37)53(70-55)68-51-43(35-4-20-59-21-5-35)42(34-2-18-58-19-3-34)50(66-51)67-52-44(36-6-22-60-23-7-36)46(54(69-52)71-56)38-10-26-62-27-11-38/h2-33H,1H3,(H,66,67,68,69,70,71,72)
InChIKeyUXLQZKFDCKPICT-UHFFFAOYSA-N
MW945.03 g/mol
LogP9.75
Rot. Bonds8

About 22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene

22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene (PubChem CID 118882709) has the molecular formula C57H36N16 and a molecular weight of 945.03 g/mol. Its IUPAC name is 22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene.

Molecular Properties

Compound Name22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
PubChem CID118882709
Molecular FormulaC57H36N16
Molecular Weight945.03 g/mol
Exact Mass944.33
IUPAC Name22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
SMILESCn1c2nc3nc(nc4[nH]c(nc5nc(nc1c(-c1ccncc1)c2-c1ccncc1)C(c1ccncc1)=C5c1ccncc1)c(-c1ccncc1)c4-c1ccncc1)C(c1ccncc1)=C3c1ccncc1
InChIInChI=1S/C57H36N16/c1-73-56-48(40-14-30-64-31-15-40)49(41-16-32-65-33-17-41)57(73)72-55-47(39-12-28-63-29-13-39)45(37-8-24-61-25-9-37)53(70-55)68-51-43(35-4-20-59-21-5-35)42(34-2-18-58-19-3-34)50(66-51)67-52-44(36-6-22-60-23-7-36)46(54(69-52)71-56)38-10-26-62-27-11-38/h2-33H,1H3,(H,66,67,68,69,70,71,72)
InChIKeyUXLQZKFDCKPICT-UHFFFAOYSA-N
XLogP9.75
TPSA201.18 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.03
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
The IUPAC name of 22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene (CID 118882709) is 22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene.
What is the SMILES notation for 22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
The canonical SMILES for 22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene is Cn1c2nc3nc(nc4[nH]c(nc5nc(nc1c(-c1ccncc1)c2-c1ccncc1)C(c1ccncc1)=C5c1ccncc1)c(-c1ccncc1)c4-c1ccncc1)C(c1ccncc1)=C3c1ccncc1.
What is the InChIKey of 22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
The InChIKey is UXLQZKFDCKPICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N16/c1-73-56-48(40-14-30-64-31-15-40)49(41-16-32-65-33-17-41)57(73)72-55-47(39-12-28-63-29-13-39)45(37-8-24-61-25-9-37)53(70-55)68-51-43(35-4-20-59-21-5-35)42(34-2-18-58-19-3-34)50(66-51)67-52-44(36-6-22-60-23-7-36)46(54(69-52)71-56)38-10-26-62-27-11-38/h2-33H,1H3,(H,66,67,68,69,70,71,72).
What are the key properties of 22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene has a molecular weight of 945.03 g/mol, XLogP of 9.75, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methyl-4,5,9,10,14,15,19,20-octapyridin-4-yl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene is sourced from PubChem (CID 118882709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).