6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene

C60H40N8O4 — CID 22894627

IUPAC6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene
SMILESCc1cccc(Oc2ccc3c(c2)C2=N/C3=N\C3=N/C(=N\C4=N/C(=N\C5=N/C(=N\2)c2ccc(Oc6cccc(C)c6)cc25)c2cc(Oc5cccc(C)c5)ccc24)c2cc(Oc4cccc(C)c4)ccc23)c1
InChIInChI=1S/C60H40N8O4/c1-33-9-5-13-37(25-33)69-41-17-21-45-49(29-41)57-62-53(45)61-54-46-22-18-42(70-38-14-6-10-34(2)26-38)30-50(46)58(63-54)65-56-48-24-20-44(72-40-16-8-12-36(4)28-40)32-52(48)60(67-56)68-59-51-31-43(19-23-47(51)55(64-57)66-59)71-39-15-7-11-35(3)27-39/h5-32H,1-4H3/b61-53-,61-54-,64-55-,64-57-,65-56-,65-58-,68-59-,68-60-
InChIKeyQLVBUZGJSOCANL-QMRYBPFASA-N
MW937.03 g/mol
LogP13.23
Rot. Bonds8

About 6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene

6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene (PubChem CID 22894627) has the molecular formula C60H40N8O4 and a molecular weight of 937.03 g/mol. Its IUPAC name is 6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene.

Molecular Properties

Compound Name6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene
PubChem CID22894627
Molecular FormulaC60H40N8O4
Molecular Weight937.03 g/mol
Exact Mass936.32
IUPAC Name6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene
SMILESCc1cccc(Oc2ccc3c(c2)C2=N/C3=N\C3=N/C(=N\C4=N/C(=N\C5=N/C(=N\2)c2ccc(Oc6cccc(C)c6)cc25)c2cc(Oc5cccc(C)c5)ccc24)c2cc(Oc4cccc(C)c4)ccc23)c1
InChIInChI=1S/C60H40N8O4/c1-33-9-5-13-37(25-33)69-41-17-21-45-49(29-41)57-62-53(45)61-54-46-22-18-42(70-38-14-6-10-34(2)26-38)30-50(46)58(63-54)65-56-48-24-20-44(72-40-16-8-12-36(4)28-40)32-52(48)60(67-56)68-59-51-31-43(19-23-47(51)55(64-57)66-59)71-39-15-7-11-35(3)27-39/h5-32H,1-4H3/b61-53-,61-54-,64-55-,64-57-,65-56-,65-58-,68-59-,68-60-
InChIKeyQLVBUZGJSOCANL-QMRYBPFASA-N
XLogP13.23
TPSA135.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.03
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene?
The IUPAC name of 6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene (CID 22894627) is 6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene.
What is the SMILES notation for 6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene?
The canonical SMILES for 6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene is Cc1cccc(Oc2ccc3c(c2)C2=N/C3=N\C3=N/C(=N\C4=N/C(=N\C5=N/C(=N\2)c2ccc(Oc6cccc(C)c6)cc25)c2cc(Oc5cccc(C)c5)ccc24)c2cc(Oc4cccc(C)c4)ccc23)c1.
What is the InChIKey of 6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene?
The InChIKey is QLVBUZGJSOCANL-QMRYBPFASA-N. The full InChI is InChI=1S/C60H40N8O4/c1-33-9-5-13-37(25-33)69-41-17-21-45-49(29-41)57-62-53(45)61-54-46-22-18-42(70-38-14-6-10-34(2)26-38)30-50(46)58(63-54)65-56-48-24-20-44(72-40-16-8-12-36(4)28-40)32-52(48)60(67-56)68-59-51-31-43(19-23-47(51)55(64-57)66-59)71-39-15-7-11-35(3)27-39/h5-32H,1-4H3/b61-53-,61-54-,64-55-,64-57-,65-56-,65-58-,68-59-,68-60-.
What are the key properties of 6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene?
6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene has a molecular weight of 937.03 g/mol, XLogP of 13.23, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,25,34-tetrakis(3-methylphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene is sourced from PubChem (CID 22894627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).