5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene

C44H40N8O4 — CID 15385570

IUPAC5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene
SMILESCOc1ccc(-c2cc3nn2Cc2cc(-c4ccc(OC)cc4)n(n2)Cc2cc(-c4ccc(OC)cc4)n(n2)Cc2cc(-c4ccc(OC)cc4)n(n2)C3)cc1
InChIInChI=1S/C44H40N8O4/c1-53-37-13-5-29(6-14-37)41-21-33-26-50-43(31-9-17-39(55-3)18-10-31)23-35(47-50)28-52-44(32-11-19-40(56-4)20-12-32)24-36(48-52)27-51-42(22-34(46-51)25-49(41)45-33)30-7-15-38(54-2)16-8-30/h5-24H,25-28H2,1-4H3
InChIKeyGFOUGSXNFCHGLS-UHFFFAOYSA-N
MW744.86 g/mol
LogP7.68
Rot. Bonds8

About 5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene

5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene (PubChem CID 15385570) has the molecular formula C44H40N8O4 and a molecular weight of 744.86 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene
PubChem CID15385570
Molecular FormulaC44H40N8O4
Molecular Weight744.86 g/mol
Exact Mass744.32
IUPAC Name5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene
SMILESCOc1ccc(-c2cc3nn2Cc2cc(-c4ccc(OC)cc4)n(n2)Cc2cc(-c4ccc(OC)cc4)n(n2)Cc2cc(-c4ccc(OC)cc4)n(n2)C3)cc1
InChIInChI=1S/C44H40N8O4/c1-53-37-13-5-29(6-14-37)41-21-33-26-50-43(31-9-17-39(55-3)18-10-31)23-35(47-50)28-52-44(32-11-19-40(56-4)20-12-32)24-36(48-52)27-51-42(22-34(46-51)25-49(41)45-33)30-7-15-38(54-2)16-8-30/h5-24H,25-28H2,1-4H3
InChIKeyGFOUGSXNFCHGLS-UHFFFAOYSA-N
XLogP7.68
TPSA108.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.86
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene?
The IUPAC name of 5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene (CID 15385570) is 5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene.
What is the SMILES notation for 5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene?
The canonical SMILES for 5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene is COc1ccc(-c2cc3nn2Cc2cc(-c4ccc(OC)cc4)n(n2)Cc2cc(-c4ccc(OC)cc4)n(n2)Cc2cc(-c4ccc(OC)cc4)n(n2)C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene?
The InChIKey is GFOUGSXNFCHGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N8O4/c1-53-37-13-5-29(6-14-37)41-21-33-26-50-43(31-9-17-39(55-3)18-10-31)23-35(47-50)28-52-44(32-11-19-40(56-4)20-12-32)24-36(48-52)27-51-42(22-34(46-51)25-49(41)45-33)30-7-15-38(54-2)16-8-30/h5-24H,25-28H2,1-4H3.
What are the key properties of 5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene?
5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene has a molecular weight of 744.86 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-methoxyphenyl)-1,6,11,16,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene is sourced from PubChem (CID 15385570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).