4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene

C96H58N24 — CID 59294575

IUPAC4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
SMILESc1ccc(-c2ccc(-c3c(-c4ccnc(-c5ccccn5)c4)c4nc5nc(nc6[nH]c(nc7nc(nc3[nH]4)C(c3ccnc(-c4ccccn4)c3)=C7c3ccnc(-c4ccccn4)c3)c(-c3ccnc(-c4ccccn4)c3)c6-c3ccnc(-c4ccccn4)c3)C(c3ccnc(-c4ccccn4)c3)=C5c3ccnc(-c4ccccn4)c3)cn2)nc1
InChIInChI=1S/C96H58N24/c1-9-34-97-65(17-1)73-26-25-64(56-112-73)88-87(63-33-48-111-80(55-63)72-24-8-16-41-104-72)95-118-93-84(60-30-45-108-77(52-60)69-21-5-13-38-101-69)83(59-29-44-107-76(51-59)68-20-4-12-37-100-68)91(116-93)114-89-81(57-27-42-105-74(49-57)66-18-2-10-35-98-66)82(58-28-43-106-75(50-58)67-19-3-11-36-99-67)90(113-89)115-92-85(61-31-46-109-78(53-61)70-22-6-14-39-102-70)86(94(117-92)119-96(88)120-95)62-32-47-110-79(54-62)71-23-7-15-40-103-71/h1-56H,(H2,113,114,115,116,117,118,119,120)
InChIKeyRWCXKABJMIGORV-UHFFFAOYSA-N
MW1547.69 g/mol
LogP18.23
Rot. Bonds16

About 4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene

4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene (PubChem CID 59294575) has the molecular formula C96H58N24 and a molecular weight of 1547.69 g/mol. Its IUPAC name is 4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene.

Molecular Properties

Compound Name4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
PubChem CID59294575
Molecular FormulaC96H58N24
Molecular Weight1547.69 g/mol
Exact Mass1546.53
IUPAC Name4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
SMILESc1ccc(-c2ccc(-c3c(-c4ccnc(-c5ccccn5)c4)c4nc5nc(nc6[nH]c(nc7nc(nc3[nH]4)C(c3ccnc(-c4ccccn4)c3)=C7c3ccnc(-c4ccccn4)c3)c(-c3ccnc(-c4ccccn4)c3)c6-c3ccnc(-c4ccccn4)c3)C(c3ccnc(-c4ccccn4)c3)=C5c3ccnc(-c4ccccn4)c3)cn2)nc1
InChIInChI=1S/C96H58N24/c1-9-34-97-65(17-1)73-26-25-64(56-112-73)88-87(63-33-48-111-80(55-63)72-24-8-16-41-104-72)95-118-93-84(60-30-45-108-77(52-60)69-21-5-13-38-101-69)83(59-29-44-107-76(51-59)68-20-4-12-37-100-68)91(116-93)114-89-81(57-27-42-105-74(49-57)66-18-2-10-35-98-66)82(58-28-43-106-75(50-58)67-19-3-11-36-99-67)90(113-89)115-92-85(61-31-46-109-78(53-61)70-22-6-14-39-102-70)86(94(117-92)119-96(88)120-95)62-32-47-110-79(54-62)71-23-7-15-40-103-71/h1-56H,(H2,113,114,115,116,117,118,119,120)
InChIKeyRWCXKABJMIGORV-UHFFFAOYSA-N
XLogP18.23
TPSA315.16 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001547.69
LogP ≤ 518.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(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 4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
The IUPAC name of 4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene (CID 59294575) is 4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene.
What is the SMILES notation for 4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
The canonical SMILES for 4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene is c1ccc(-c2ccc(-c3c(-c4ccnc(-c5ccccn5)c4)c4nc5nc(nc6[nH]c(nc7nc(nc3[nH]4)C(c3ccnc(-c4ccccn4)c3)=C7c3ccnc(-c4ccccn4)c3)c(-c3ccnc(-c4ccccn4)c3)c6-c3ccnc(-c4ccccn4)c3)C(c3ccnc(-c4ccccn4)c3)=C5c3ccnc(-c4ccccn4)c3)cn2)nc1.
What is the InChIKey of 4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
The InChIKey is RWCXKABJMIGORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H58N24/c1-9-34-97-65(17-1)73-26-25-64(56-112-73)88-87(63-33-48-111-80(55-63)72-24-8-16-41-104-72)95-118-93-84(60-30-45-108-77(52-60)69-21-5-13-38-101-69)83(59-29-44-107-76(51-59)68-20-4-12-37-100-68)91(116-93)114-89-81(57-27-42-105-74(49-57)66-18-2-10-35-98-66)82(58-28-43-106-75(50-58)67-19-3-11-36-99-67)90(113-89)115-92-85(61-31-46-109-78(53-61)70-22-6-14-39-102-70)86(94(117-92)119-96(88)120-95)62-32-47-110-79(54-62)71-23-7-15-40-103-71/h1-56H,(H2,113,114,115,116,117,118,119,120).
What are the key properties of 4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?
4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene has a molecular weight of 1547.69 g/mol, XLogP of 18.23, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10,14,19,20-heptakis(2-pyridin-2-yl-4-pyridinyl)-15-(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(21),2,4,6,8(23),9,11,13,15,17,19-undecaene is sourced from PubChem (CID 59294575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).