16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione

C84H51N3O6 — CID 140904670

IUPAC16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione
SMILESO=c1oc2ccc(cc2-c2ccccc2)c2ccc(cn2)c2ccccc2c2cc3cc(c2)c2ccccc2c2ccc(nc2)c2ccc(oc(=O)c4cc1cc(c4)c(=O)oc1ccc(cc1-c1ccccc1)c1ccc(cn1)c1ccccc31)c(-c1ccccc1)c2
InChIInChI=1S/C84H51N3O6/c88-82-64-43-65-45-66(44-64)84(90)93-81-39-33-57(48-75(81)54-20-8-3-9-21-54)78-36-30-60(51-87-78)69-24-12-15-27-72(69)63-41-61(70-25-13-10-22-67(70)58-28-34-76(85-49-58)55-31-37-79(91-82)73(46-55)52-16-4-1-5-17-52)40-62(42-63)71-26-14-11-23-68(71)59-29-35-77(86-50-59)56-32-38-80(92-83(65)89)74(47-56)53-18-6-2-7-19-53/h1-51H
InChIKeyCSJTVVMPXYACBT-UHFFFAOYSA-N
MW1198.35 g/mol
LogP20.63
Rot. Bonds3

About 16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione

16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione (PubChem CID 140904670) has the molecular formula C84H51N3O6 and a molecular weight of 1198.35 g/mol. Its IUPAC name is 16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione.

Molecular Properties

Compound Name16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione
PubChem CID140904670
Molecular FormulaC84H51N3O6
Molecular Weight1198.35 g/mol
Exact Mass1197.38
IUPAC Name16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione
SMILESO=c1oc2ccc(cc2-c2ccccc2)c2ccc(cn2)c2ccccc2c2cc3cc(c2)c2ccccc2c2ccc(nc2)c2ccc(oc(=O)c4cc1cc(c4)c(=O)oc1ccc(cc1-c1ccccc1)c1ccc(cn1)c1ccccc31)c(-c1ccccc1)c2
InChIInChI=1S/C84H51N3O6/c88-82-64-43-65-45-66(44-64)84(90)93-81-39-33-57(48-75(81)54-20-8-3-9-21-54)78-36-30-60(51-87-78)69-24-12-15-27-72(69)63-41-61(70-25-13-10-22-67(70)58-28-34-76(85-49-58)55-31-37-79(91-82)73(46-55)52-16-4-1-5-17-52)40-62(42-63)71-26-14-11-23-68(71)59-29-35-77(86-50-59)56-32-38-80(92-83(65)89)74(47-56)53-18-6-2-7-19-53/h1-51H
InChIKeyCSJTVVMPXYACBT-UHFFFAOYSA-N
XLogP20.63
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.35
LogP ≤ 520.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione?
The IUPAC name of 16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione (CID 140904670) is 16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione.
What is the SMILES notation for 16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione?
The canonical SMILES for 16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione is O=c1oc2ccc(cc2-c2ccccc2)c2ccc(cn2)c2ccccc2c2cc3cc(c2)c2ccccc2c2ccc(nc2)c2ccc(oc(=O)c4cc1cc(c4)c(=O)oc1ccc(cc1-c1ccccc1)c1ccc(cn1)c1ccccc31)c(-c1ccccc1)c2.
What is the InChIKey of 16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione?
The InChIKey is CSJTVVMPXYACBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H51N3O6/c88-82-64-43-65-45-66(44-64)84(90)93-81-39-33-57(48-75(81)54-20-8-3-9-21-54)78-36-30-60(51-87-78)69-24-12-15-27-72(69)63-41-61(70-25-13-10-22-67(70)58-28-34-76(85-49-58)55-31-37-79(91-82)73(46-55)52-16-4-1-5-17-52)40-62(42-63)71-26-14-11-23-68(71)59-29-35-77(86-50-59)56-32-38-80(92-83(65)89)74(47-56)53-18-6-2-7-19-53/h1-51H.
What are the key properties of 16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione?
16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione has a molecular weight of 1198.35 g/mol, XLogP of 20.63, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16,28,55-triphenyl-18,26,57-trioxa-12,32,51-triazatridecacyclo[20.20.16.210,13.214,17.227,30.231,34.249,52.253,56.13,41.120,24.04,9.035,40.043,48]doheptaconta-1(42),2,4,6,8,10,12,14,16,20,22,24(68),27,29,31,33,35,37,39,41(63),43,45,47,49,51,53,55,59,61,64,66,69,71-tritriacontaene-19,25,58-trione is sourced from PubChem (CID 140904670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).