14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene

C94H54 — CID 140707300

IUPAC14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene
SMILESc1ccc(-c2cc3c4c(-c5ccccc5)cc5c6c(-c7ccccc7)cc7c8c(-c9ccccc9)cc9cccc%10c(-c%11ccccc%11)cc(c%11c(-c%12ccccc%12)cc(c%12c(-c%13ccccc%13)cc(c%13c(-c%14ccccc%14)cc%14cccc2c%14c3%13)c4c5%12)c6c7%11)c8c9%10)cc1
InChIInChI=1S/C94H54/c1-9-27-55(28-10-1)67-49-75-85-71(59-35-17-5-18-36-59)53-79-88-74(62-41-23-8-24-42-62)52-78-84-70(58-33-15-4-16-34-58)48-64-44-26-46-66-68(56-29-11-2-12-30-56)50-76(90(84)82(64)66)86-72(60-37-19-6-20-38-60)54-80(94(88)92(78)86)87-73(61-39-21-7-22-40-61)51-77(91(85)93(79)87)83-69(57-31-13-3-14-32-57)47-63-43-25-45-65(67)81(63)89(75)83/h1-54H
InChIKeyUNDUKZGVCCMFSG-UHFFFAOYSA-N
MW1183.47 g/mol
LogP26.61
Rot. Bonds8

About 14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene

14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene (PubChem CID 140707300) has the molecular formula C94H54 and a molecular weight of 1183.47 g/mol. Its IUPAC name is 14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene.

Molecular Properties

Compound Name14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene
PubChem CID140707300
Molecular FormulaC94H54
Molecular Weight1183.47 g/mol
Exact Mass1182.42
IUPAC Name14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene
SMILESc1ccc(-c2cc3c4c(-c5ccccc5)cc5c6c(-c7ccccc7)cc7c8c(-c9ccccc9)cc9cccc%10c(-c%11ccccc%11)cc(c%11c(-c%12ccccc%12)cc(c%12c(-c%13ccccc%13)cc(c%13c(-c%14ccccc%14)cc%14cccc2c%14c3%13)c4c5%12)c6c7%11)c8c9%10)cc1
InChIInChI=1S/C94H54/c1-9-27-55(28-10-1)67-49-75-85-71(59-35-17-5-18-36-59)53-79-88-74(62-41-23-8-24-42-62)52-78-84-70(58-33-15-4-16-34-58)48-64-44-26-46-66-68(56-29-11-2-12-30-56)50-76(90(84)82(64)66)86-72(60-37-19-6-20-38-60)54-80(94(88)92(78)86)87-73(61-39-21-7-22-40-61)51-77(91(85)93(79)87)83-69(57-31-13-3-14-32-57)47-63-43-25-45-65(67)81(63)89(75)83/h1-54H
InChIKeyUNDUKZGVCCMFSG-UHFFFAOYSA-N
XLogP26.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.47
LogP ≤ 526.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene?
The IUPAC name of 14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene (CID 140707300) is 14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene.
What is the SMILES notation for 14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene?
The canonical SMILES for 14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene is c1ccc(-c2cc3c4c(-c5ccccc5)cc5c6c(-c7ccccc7)cc7c8c(-c9ccccc9)cc9cccc%10c(-c%11ccccc%11)cc(c%11c(-c%12ccccc%12)cc(c%12c(-c%13ccccc%13)cc(c%13c(-c%14ccccc%14)cc%14cccc2c%14c3%13)c4c5%12)c6c7%11)c8c9%10)cc1.
What is the InChIKey of 14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene?
The InChIKey is UNDUKZGVCCMFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H54/c1-9-27-55(28-10-1)67-49-75-85-71(59-35-17-5-18-36-59)53-79-88-74(62-41-23-8-24-42-62)52-78-84-70(58-33-15-4-16-34-58)48-64-44-26-46-66-68(56-29-11-2-12-30-56)50-76(90(84)82(64)66)86-72(60-37-19-6-20-38-60)54-80(94(88)92(78)86)87-73(61-39-21-7-22-40-61)51-77(91(85)93(79)87)83-69(57-31-13-3-14-32-57)47-63-43-25-45-65(67)81(63)89(75)83/h1-54H.
What are the key properties of 14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene?
14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene has a molecular weight of 1183.47 g/mol, XLogP of 26.61, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14,18,22,33,37,42,44,46-octakis-phenyltridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2(46),3,5(45),6(44),7,9(43),10,12,14,16,18,20,22,24(40),25(42),26,28(41),29,31,33,35,37-tricosaene is sourced from PubChem (CID 140707300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).