4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene

C60H60N4O8 — CID 139047953

IUPAC4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene
SMILESc1cc2nc(c1)-c1cccc(n1)OCCc1ccc(cc1)OCCCCOc1ccc(cc1)CCOc1cccc(n1)-c1cccc(n1)OCCc1ccc(cc1)OCCCCOc1ccc(cc1)CCO2
InChIInChI=1S/C60H60N4O8/c1-2-38-66-50-27-19-46(20-28-50)34-42-70-58-14-6-10-55(62-58)56-12-8-16-60(64-56)72-44-36-48-23-31-52(32-24-48)68-40-4-3-39-67-51-29-21-47(22-30-51)35-43-71-59-15-7-11-54(63-59)53-9-5-13-57(61-53)69-41-33-45-17-25-49(26-18-45)65-37-1/h5-32H,1-4,33-44H2
InChIKeyOQQMMUDUBGKPMF-UHFFFAOYSA-N
MW965.16 g/mol
LogP11.88
Rot. Bonds

About 4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene

4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene (PubChem CID 139047953) has the molecular formula C60H60N4O8 and a molecular weight of 965.16 g/mol. Its IUPAC name is 4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene.

Molecular Properties

Compound Name4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene
PubChem CID139047953
Molecular FormulaC60H60N4O8
Molecular Weight965.16 g/mol
Exact Mass964.44
IUPAC Name4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene
SMILESc1cc2nc(c1)-c1cccc(n1)OCCc1ccc(cc1)OCCCCOc1ccc(cc1)CCOc1cccc(n1)-c1cccc(n1)OCCc1ccc(cc1)OCCCCOc1ccc(cc1)CCO2
InChIInChI=1S/C60H60N4O8/c1-2-38-66-50-27-19-46(20-28-50)34-42-70-58-14-6-10-55(62-58)56-12-8-16-60(64-56)72-44-36-48-23-31-52(32-24-48)68-40-4-3-39-67-51-29-21-47(22-30-51)35-43-71-59-15-7-11-54(63-59)53-9-5-13-57(61-53)69-41-33-45-17-25-49(26-18-45)65-37-1/h5-32H,1-4,33-44H2
InChIKeyOQQMMUDUBGKPMF-UHFFFAOYSA-N
XLogP11.88
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.16
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene?
The IUPAC name of 4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene (CID 139047953) is 4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene.
What is the SMILES notation for 4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene?
The canonical SMILES for 4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene is c1cc2nc(c1)-c1cccc(n1)OCCc1ccc(cc1)OCCCCOc1ccc(cc1)CCOc1cccc(n1)-c1cccc(n1)OCCc1ccc(cc1)OCCCCOc1ccc(cc1)CCO2.
What is the InChIKey of 4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene?
The InChIKey is OQQMMUDUBGKPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60N4O8/c1-2-38-66-50-27-19-46(20-28-50)34-42-70-58-14-6-10-55(62-58)56-12-8-16-60(64-56)72-44-36-48-23-31-52(32-24-48)68-40-4-3-39-67-51-29-21-47(22-30-51)35-43-71-59-15-7-11-54(63-59)53-9-5-13-57(61-53)69-41-33-45-17-25-49(26-18-45)65-37-1/h5-32H,1-4,33-44H2.
What are the key properties of 4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene?
4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene has a molecular weight of 965.16 g/mol, XLogP of 11.88, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15,22,27,34,45,52,57-octaoxa-65,66,71,72-tetrazanonacyclo[56.2.2.218,21.228,31.248,51.15,9.110,14.135,39.140,44]doheptaconta-1(61),5,7,9(72),10(71),11,13,18,20,28,30,35,37,39(66),40(65),41,43,48(64),49,51(63),58(62),59,67,69-tetracosaene is sourced from PubChem (CID 139047953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).