32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene

C58H29F — CID 88859556

IUPAC32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
SMILESFc1ccc2c(c1)-c1ccc3c4ccc5c6c(-c7ccccc7)c7c(cc8c9ccccc9c9cccc7c98)c(-c7ccccc7)c6c6ccc(c7ccc-2c1c73)c4c65
InChIInChI=1S/C58H29F/c59-32-18-19-35-37-20-21-38-40-24-26-44-55-45(27-25-41(54(40)55)39-22-23-42(46(35)28-32)52(37)53(38)39)58-50(31-12-5-2-6-13-31)56-43-17-9-16-36-33-14-7-8-15-34(33)47(51(36)43)29-48(56)49(57(44)58)30-10-3-1-4-11-30/h1-29H
InChIKeyRYSCPRSWZPWJFY-UHFFFAOYSA-N
MW744.87 g/mol
LogP16.65
Rot. Bonds2

About 32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene

32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene (PubChem CID 88859556) has the molecular formula C58H29F and a molecular weight of 744.87 g/mol. Its IUPAC name is 32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene.

Molecular Properties

Compound Name32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
PubChem CID88859556
Molecular FormulaC58H29F
Molecular Weight744.87 g/mol
Exact Mass744.23
IUPAC Name32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene
SMILESFc1ccc2c(c1)-c1ccc3c4ccc5c6c(-c7ccccc7)c7c(cc8c9ccccc9c9cccc7c98)c(-c7ccccc7)c6c6ccc(c7ccc-2c1c73)c4c65
InChIInChI=1S/C58H29F/c59-32-18-19-35-37-20-21-38-40-24-26-44-55-45(27-25-41(54(40)55)39-22-23-42(46(35)28-32)52(37)53(38)39)58-50(31-12-5-2-6-13-31)56-43-17-9-16-36-33-14-7-8-15-34(33)47(51(36)43)29-48(56)49(57(44)58)30-10-3-1-4-11-30/h1-29H
InChIKeyRYSCPRSWZPWJFY-UHFFFAOYSA-N
XLogP16.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.87
LogP ≤ 516.65
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 32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene?
The IUPAC name of 32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene (CID 88859556) is 32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene.
What is the SMILES notation for 32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene?
The canonical SMILES for 32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene is Fc1ccc2c(c1)-c1ccc3c4ccc5c6c(-c7ccccc7)c7c(cc8c9ccccc9c9cccc7c98)c(-c7ccccc7)c6c6ccc(c7ccc-2c1c73)c4c65.
What is the InChIKey of 32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene?
The InChIKey is RYSCPRSWZPWJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H29F/c59-32-18-19-35-37-20-21-38-40-24-26-44-55-45(27-25-41(54(40)55)39-22-23-42(46(35)28-32)52(37)53(38)39)58-50(31-12-5-2-6-13-31)56-43-17-9-16-36-33-14-7-8-15-34(33)47(51(36)43)29-48(56)49(57(44)58)30-10-3-1-4-11-30/h1-29H.
What are the key properties of 32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene?
32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene has a molecular weight of 744.87 g/mol, XLogP of 16.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 32-fluoro-3,19-diphenyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2,4(18),5,7,9(46),10,12,14,16,19,21(42),22,24(43),25,27,29(34),30,32,35,37,39,44-tricosaene is sourced from PubChem (CID 88859556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).