6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol

C78H54N6O6 — CID 102189468

IUPAC6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol
SMILESOc1c(O)c2ccc1cnc1cc(-c3ccccc3)c(-c3ccccc3)cc1ncc1ccc(cnc3cc(-c4ccccc4)c(-c4ccccc4)cc3ncc3ccc(cnc4cc(-c5ccccc5)c(-c5ccccc5)cc4nc2)c(O)c3O)c(O)c1O
InChIInChI=1S/C78H54N6O6/c85-73-55-31-32-57(75(73)87)45-81-69-39-63(51-23-11-3-12-24-51)64(52-25-13-4-14-26-52)40-70(69)83-47-59-35-36-60(78(90)77(59)89)48-84-72-42-66(54-29-17-6-18-30-54)65(53-27-15-5-16-28-53)41-71(72)82-46-58-34-33-56(74(86)76(58)88)44-80-68-38-62(50-21-9-2-10-22-50)61(37-67(68)79-43-55)49-19-7-1-8-20-49/h1-48,85-90H/b55-43-,56-44-,57-45-,58-46-,59-47-,60-48-,79-43+,79-67-,80-44+,80-68+,81-45+,81-69-,82-46+,82-71+,83-47+,83-70+,84-48+,84-72+
InChIKeyULHWZCAGYIZZIU-LBCNBRGFSA-N
MW1171.33 g/mol
LogP18.27
Rot. Bonds6

About 6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol

6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol (PubChem CID 102189468) has the molecular formula C78H54N6O6 and a molecular weight of 1171.33 g/mol. Its IUPAC name is 6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol.

Molecular Properties

Compound Name6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol
PubChem CID102189468
Molecular FormulaC78H54N6O6
Molecular Weight1171.33 g/mol
Exact Mass1170.41
IUPAC Name6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol
SMILESOc1c(O)c2ccc1cnc1cc(-c3ccccc3)c(-c3ccccc3)cc1ncc1ccc(cnc3cc(-c4ccccc4)c(-c4ccccc4)cc3ncc3ccc(cnc4cc(-c5ccccc5)c(-c5ccccc5)cc4nc2)c(O)c3O)c(O)c1O
InChIInChI=1S/C78H54N6O6/c85-73-55-31-32-57(75(73)87)45-81-69-39-63(51-23-11-3-12-24-51)64(52-25-13-4-14-26-52)40-70(69)83-47-59-35-36-60(78(90)77(59)89)48-84-72-42-66(54-29-17-6-18-30-54)65(53-27-15-5-16-28-53)41-71(72)82-46-58-34-33-56(74(86)76(58)88)44-80-68-38-62(50-21-9-2-10-22-50)61(37-67(68)79-43-55)49-19-7-1-8-20-49/h1-48,85-90H/b55-43-,56-44-,57-45-,58-46-,59-47-,60-48-,79-43+,79-67-,80-44+,80-68+,81-45+,81-69-,82-46+,82-71+,83-47+,83-70+,84-48+,84-72+
InChIKeyULHWZCAGYIZZIU-LBCNBRGFSA-N
XLogP18.27
TPSA198.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001171.33
LogP ≤ 518.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol with MolForge

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Related Compounds

cobalt(2+);(Z)-4-[2-[[(Z)-4-hydroxy-1,5-diphenylpent-3-en-2-ylidene]amino]ethylimino]-1,5-diphenylpent-2-en-2-ol
CID 135426950
copper (Z)-4-[2-[[(Z)-4-hydroxy-1,5-diphenylpent-3-en-2-ylidene]amino]ethylimino]-1,5-diphenylpent-2-en-2-ol
CID 135501189
(Z)-4-[2-[[(Z)-4-hydroxy-1,5-diphenylpent-3-en-2-ylidene]amino]ethylimino]-1,5-diphenylpent-2-en-2-ol;nickel(2+)
CID 135528170

Frequently Asked Questions

What is the IUPAC name of 6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol?
The IUPAC name of 6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol (CID 102189468) is 6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol.
What is the SMILES notation for 6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol?
The canonical SMILES for 6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol is Oc1c(O)c2ccc1cnc1cc(-c3ccccc3)c(-c3ccccc3)cc1ncc1ccc(cnc3cc(-c4ccccc4)c(-c4ccccc4)cc3ncc3ccc(cnc4cc(-c5ccccc5)c(-c5ccccc5)cc4nc2)c(O)c3O)c(O)c1O.
What is the InChIKey of 6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol?
The InChIKey is ULHWZCAGYIZZIU-LBCNBRGFSA-N. The full InChI is InChI=1S/C78H54N6O6/c85-73-55-31-32-57(75(73)87)45-81-69-39-63(51-23-11-3-12-24-51)64(52-25-13-4-14-26-52)40-70(69)83-47-59-35-36-60(78(90)77(59)89)48-84-72-42-66(54-29-17-6-18-30-54)65(53-27-15-5-16-28-53)41-71(72)82-46-58-34-33-56(74(86)76(58)88)44-80-68-38-62(50-21-9-2-10-22-50)61(37-67(68)79-43-55)49-19-7-1-8-20-49/h1-48,85-90H/b55-43-,56-44-,57-45-,58-46-,59-47-,60-48-,79-43+,79-67-,80-44+,80-68+,81-45+,81-69-,82-46+,82-71+,83-47+,83-70+,84-48+,84-72+.
What are the key properties of 6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol?
6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol has a molecular weight of 1171.33 g/mol, XLogP of 18.27, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,20,21,34,35-hexakis-phenyl-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene-13,14,27,28,41,42-hexol is sourced from PubChem (CID 102189468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).