4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

C86H52N22 — CID 89081853

IUPAC4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESc1ccc(-c2ccc(-c3c(-c4ccnc(-c5ccccn5)c4)c4nc5nc(nc6cc(-c7ccnc(-c8ccccn8)c7)c(nc7nc(nc3[nH]4)C(c3ccnc(-c4ccccn4)c3)=C7c3ccnc(-c4ccccn4)c3)[nH]6)C(c3ccnc(-c4ccccn4)c3)=C5c3ccnc(-c4ccccn4)c3)cn2)nc1
InChIInChI=1S/C86H52N22/c1-8-30-87-59(15-1)66-23-22-57(50-100-66)79-78(56-29-42-99-72(48-56)65-21-7-14-36-93-65)85-106-83-75(53-26-39-96-69(45-53)62-18-4-11-33-90-62)74(52-25-38-95-68(44-52)61-17-3-10-32-89-61)81(104-83)102-73-49-58(51-24-37-94-67(43-51)60-16-2-9-31-88-60)80(101-73)103-82-76(54-27-40-97-70(46-54)63-19-5-12-34-91-63)77(84(105-82)107-86(79)108-85)55-28-41-98-71(47-55)64-20-6-13-35-92-64/h1-50H,(H2,101,102,103,104,105,106,107,108)
InChIKeyKWMDXTMMRFRXLH-UHFFFAOYSA-N
MW1393.52 g/mol
LogP16.11
Rot. Bonds14

About 4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (PubChem CID 89081853) has the molecular formula C86H52N22 and a molecular weight of 1393.52 g/mol. Its IUPAC name is 4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.

Molecular Properties

Compound Name4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
PubChem CID89081853
Molecular FormulaC86H52N22
Molecular Weight1393.52 g/mol
Exact Mass1392.47
IUPAC Name4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESc1ccc(-c2ccc(-c3c(-c4ccnc(-c5ccccn5)c4)c4nc5nc(nc6cc(-c7ccnc(-c8ccccn8)c7)c(nc7nc(nc3[nH]4)C(c3ccnc(-c4ccccn4)c3)=C7c3ccnc(-c4ccccn4)c3)[nH]6)C(c3ccnc(-c4ccccn4)c3)=C5c3ccnc(-c4ccccn4)c3)cn2)nc1
InChIInChI=1S/C86H52N22/c1-8-30-87-59(15-1)66-23-22-57(50-100-66)79-78(56-29-42-99-72(48-56)65-21-7-14-36-93-65)85-106-83-75(53-26-39-96-69(45-53)62-18-4-11-33-90-62)74(52-25-38-95-68(44-52)61-17-3-10-32-89-61)81(104-83)102-73-49-58(51-24-37-94-67(43-51)60-16-2-9-31-88-60)80(101-73)103-82-76(54-27-40-97-70(46-54)63-19-5-12-34-91-63)77(84(105-82)107-86(79)108-85)55-28-41-98-71(47-55)64-20-6-13-35-92-64/h1-50H,(H2,101,102,103,104,105,106,107,108)
InChIKeyKWMDXTMMRFRXLH-UHFFFAOYSA-N
XLogP16.11
TPSA289.38 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.52
LogP ≤ 516.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The IUPAC name of 4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (CID 89081853) is 4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.
What is the SMILES notation for 4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The canonical SMILES for 4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is c1ccc(-c2ccc(-c3c(-c4ccnc(-c5ccccn5)c4)c4nc5nc(nc6cc(-c7ccnc(-c8ccccn8)c7)c(nc7nc(nc3[nH]4)C(c3ccnc(-c4ccccn4)c3)=C7c3ccnc(-c4ccccn4)c3)[nH]6)C(c3ccnc(-c4ccccn4)c3)=C5c3ccnc(-c4ccccn4)c3)cn2)nc1.
What is the InChIKey of 4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The InChIKey is KWMDXTMMRFRXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H52N22/c1-8-30-87-59(15-1)66-23-22-57(50-100-66)79-78(56-29-42-99-72(48-56)65-21-7-14-36-93-65)85-106-83-75(53-26-39-96-69(45-53)62-18-4-11-33-90-62)74(52-25-38-95-68(44-52)61-17-3-10-32-89-61)81(104-83)102-73-49-58(51-24-37-94-67(43-51)60-16-2-9-31-88-60)80(101-73)103-82-76(54-27-40-97-70(46-54)63-19-5-12-34-91-63)77(84(105-82)107-86(79)108-85)55-28-41-98-71(47-55)64-20-6-13-35-92-64/h1-50H,(H2,101,102,103,104,105,106,107,108).
What are the key properties of 4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene has a molecular weight of 1393.52 g/mol, XLogP of 16.11, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,10,14,19,20-hexakis(2-pyridin-2-yl-4-pyridinyl)-5-(6-pyridin-2-yl-3-pyridinyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is sourced from PubChem (CID 89081853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).