12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene

C36H28N4O4 — CID 166018407

IUPAC12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene
SMILESc1ccc(-c2cc3cc(c2)C2COC(=N2)C2=NC(CO2)c2cc(-c4ccccc4)cc(c2)C2COC(=N2)C2=NC3CO2)cc1
InChIInChI=1S/C36H28N4O4/c1-3-7-21(8-4-1)23-11-25-15-26(12-23)30-18-42-34(38-30)36-40-32(20-44-36)28-14-24(22-9-5-2-6-10-22)13-27(16-28)31-19-43-35(39-31)33-37-29(25)17-41-33/h1-16,29-32H,17-20H2
InChIKeyGJEKJEOJMYDZGI-UHFFFAOYSA-N
MW580.64 g/mol
LogP6.61
Rot. Bonds2

About 12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene

12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene (PubChem CID 166018407) has the molecular formula C36H28N4O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is 12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene.

Molecular Properties

Compound Name12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene
PubChem CID166018407
Molecular FormulaC36H28N4O4
Molecular Weight580.64 g/mol
Exact Mass580.21
IUPAC Name12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene
SMILESc1ccc(-c2cc3cc(c2)C2COC(=N2)C2=NC(CO2)c2cc(-c4ccccc4)cc(c2)C2COC(=N2)C2=NC3CO2)cc1
InChIInChI=1S/C36H28N4O4/c1-3-7-21(8-4-1)23-11-25-15-26(12-23)30-18-42-34(38-30)36-40-32(20-44-36)28-14-24(22-9-5-2-6-10-22)13-27(16-28)31-19-43-35(39-31)33-37-29(25)17-41-33/h1-16,29-32H,17-20H2
InChIKeyGJEKJEOJMYDZGI-UHFFFAOYSA-N
XLogP6.61
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene?
The IUPAC name of 12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene (CID 166018407) is 12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene.
What is the SMILES notation for 12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene?
The canonical SMILES for 12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene is c1ccc(-c2cc3cc(c2)C2COC(=N2)C2=NC(CO2)c2cc(-c4ccccc4)cc(c2)C2COC(=N2)C2=NC3CO2)cc1.
What is the InChIKey of 12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene?
The InChIKey is GJEKJEOJMYDZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O4/c1-3-7-21(8-4-1)23-11-25-15-26(12-23)30-18-42-34(38-30)36-40-32(20-44-36)28-14-24(22-9-5-2-6-10-22)13-27(16-28)31-19-43-35(39-31)33-37-29(25)17-41-33/h1-16,29-32H,17-20H2.
What are the key properties of 12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene?
12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene has a molecular weight of 580.64 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,25-diphenyl-4,7,17,20-tetraoxa-28,29,31,32-tetrazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1(27),5(32),6(31),10(30),11,13,18(29),19(28),23,25-decaene is sourced from PubChem (CID 166018407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).