4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene

C92H72N8O4Pb — CID 22834378

IUPAC4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc3c(c2)C2=N/C3=N\c3c4ccc(Oc5ccc(C(C)(C)c6ccccc6)cc5)cc4c4n3[Pb]n3/c(c5ccc(Oc6ccc(C(C)(C)c7ccccc7)cc6)cc5/c3=N/2)=N\C2=N/C(=N\4)c3cc(Oc4ccc(C(C)(C)c5ccccc5)cc4)ccc32)cc1
InChIInChI=1S/C92H72N8O4.Pb/c1-89(2,57-21-13-9-14-22-57)61-29-37-65(38-30-61)101-69-45-49-73-77(53-69)85-95-81(73)93-82-75-51-47-71(103-67-41-33-63(34-42-67)91(5,6)59-25-17-11-18-26-59)55-79(75)87(97-82)100-88-80-56-72(104-68-43-35-64(36-44-68)92(7,8)60-27-19-12-20-28-60)48-52-76(80)84(98-88)94-83-74-50-46-70(54-78(74)86(96-83)99-85)102-66-39-31-62(32-40-66)90(3,4)58-23-15-10-16-24-58;/h9-56H,1-8H3;/q-2;+2
InChIKeyDQDWBYWBJPOVBK-UHFFFAOYSA-N
MW1560.84 g/mol
LogP20.94
Rot. Bonds16

About 4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene

4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene (PubChem CID 22834378) has the molecular formula C92H72N8O4Pb and a molecular weight of 1560.84 g/mol. Its IUPAC name is 4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene.

Molecular Properties

Compound Name4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene
PubChem CID22834378
Molecular FormulaC92H72N8O4Pb
Molecular Weight1560.84 g/mol
Exact Mass1560.54
IUPAC Name4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene
SMILESCC(C)(c1ccccc1)c1ccc(Oc2ccc3c(c2)C2=N/C3=N\c3c4ccc(Oc5ccc(C(C)(C)c6ccccc6)cc5)cc4c4n3[Pb]n3/c(c5ccc(Oc6ccc(C(C)(C)c7ccccc7)cc6)cc5/c3=N/2)=N\C2=N/C(=N\4)c3cc(Oc4ccc(C(C)(C)c5ccccc5)cc4)ccc32)cc1
InChIInChI=1S/C92H72N8O4.Pb/c1-89(2,57-21-13-9-14-22-57)61-29-37-65(38-30-61)101-69-45-49-73-77(53-69)85-95-81(73)93-82-75-51-47-71(103-67-41-33-63(34-42-67)91(5,6)59-25-17-11-18-26-59)55-79(75)87(97-82)100-88-80-56-72(104-68-43-35-64(36-44-68)92(7,8)60-27-19-12-20-28-60)48-52-76(80)84(98-88)94-83-74-50-46-70(54-78(74)86(96-83)99-85)102-66-39-31-62(32-40-66)90(3,4)58-23-15-10-16-24-58;/h9-56H,1-8H3;/q-2;+2
InChIKeyDQDWBYWBJPOVBK-UHFFFAOYSA-N
XLogP20.94
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001560.84
LogP ≤ 520.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene?
The IUPAC name of 4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene (CID 22834378) is 4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene.
What is the SMILES notation for 4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene?
The canonical SMILES for 4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene is CC(C)(c1ccccc1)c1ccc(Oc2ccc3c(c2)C2=N/C3=N\c3c4ccc(Oc5ccc(C(C)(C)c6ccccc6)cc5)cc4c4n3[Pb]n3/c(c5ccc(Oc6ccc(C(C)(C)c7ccccc7)cc6)cc5/c3=N/2)=N\C2=N/C(=N\4)c3cc(Oc4ccc(C(C)(C)c5ccccc5)cc4)ccc32)cc1.
What is the InChIKey of 4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene?
The InChIKey is DQDWBYWBJPOVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H72N8O4.Pb/c1-89(2,57-21-13-9-14-22-57)61-29-37-65(38-30-61)101-69-45-49-73-77(53-69)85-95-81(73)93-82-75-51-47-71(103-67-41-33-63(34-42-67)91(5,6)59-25-17-11-18-26-59)55-79(75)87(97-82)100-88-80-56-72(104-68-43-35-64(36-44-68)92(7,8)60-27-19-12-20-28-60)48-52-76(80)84(98-88)94-83-74-50-46-70(54-78(74)86(96-83)99-85)102-66-39-31-62(32-40-66)90(3,4)58-23-15-10-16-24-58;/h9-56H,1-8H3;/q-2;+2.
What are the key properties of 4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene?
4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene has a molecular weight of 1560.84 g/mol, XLogP of 20.94, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14,22,32-tetrakis[4-(2-phenylpropan-2-yl)phenoxy]-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene is sourced from PubChem (CID 22834378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).