13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene

C54H28F4 — CID 59805338

IUPAC13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
SMILESFc1c(F)c(F)c2c3cc(-c4cc5ccccc5c5ccccc45)c4ccccc4c3c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)cc3c2c1F
InChIInChI=1S/C54H28F4/c55-51-49-45-27-43(41-25-29-13-1-3-15-31(29)33-17-5-7-19-35(33)41)37-21-9-11-23-39(37)47(45)48-40-24-12-10-22-38(40)44(28-46(48)50(49)52(56)54(58)53(51)57)42-26-30-14-2-4-16-32(30)34-18-6-8-20-36(34)42/h1-28H
InChIKeyIBGQXBFUYRIDCA-UHFFFAOYSA-N
MW752.81 g/mol
LogP15.96
Rot. Bonds2

About 13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene

13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene (PubChem CID 59805338) has the molecular formula C54H28F4 and a molecular weight of 752.81 g/mol. Its IUPAC name is 13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene.

Molecular Properties

Compound Name13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
PubChem CID59805338
Molecular FormulaC54H28F4
Molecular Weight752.81 g/mol
Exact Mass752.21
IUPAC Name13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
SMILESFc1c(F)c(F)c2c3cc(-c4cc5ccccc5c5ccccc45)c4ccccc4c3c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)cc3c2c1F
InChIInChI=1S/C54H28F4/c55-51-49-45-27-43(41-25-29-13-1-3-15-31(29)33-17-5-7-19-35(33)41)37-21-9-11-23-39(37)47(45)48-40-24-12-10-22-38(40)44(28-46(48)50(49)52(56)54(58)53(51)57)42-26-30-14-2-4-16-32(30)34-18-6-8-20-36(34)42/h1-28H
InChIKeyIBGQXBFUYRIDCA-UHFFFAOYSA-N
XLogP15.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.81
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene with MolForge

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Related Compounds

9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805302
13,14,15,16-tetrafluoro-9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
CID 59805293
9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 160967595
13,14,15,16-tetrafluorohexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
CID 11304127
9-phenanthren-9-ylphenanthren-1-ol
CID 88608615
9-(2-methyl-3-phenanthren-9-ylphenyl)phenanthrene
CID 58099808
9-naphthalen-1-ylphenanthrene
CID 20606742
dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
1,2,3,4,5,6,7,8-octafluoronaphthalene;perylene
CID 175456398
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
nonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
CID 21082984
1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 59391009

Frequently Asked Questions

What is the IUPAC name of 13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene?
The IUPAC name of 13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene (CID 59805338) is 13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene.
What is the SMILES notation for 13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene?
The canonical SMILES for 13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene is Fc1c(F)c(F)c2c3cc(-c4cc5ccccc5c5ccccc45)c4ccccc4c3c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)cc3c2c1F.
What is the InChIKey of 13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene?
The InChIKey is IBGQXBFUYRIDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28F4/c55-51-49-45-27-43(41-25-29-13-1-3-15-31(29)33-17-5-7-19-35(33)41)37-21-9-11-23-39(37)47(45)48-40-24-12-10-22-38(40)44(28-46(48)50(49)52(56)54(58)53(51)57)42-26-30-14-2-4-16-32(30)34-18-6-8-20-36(34)42/h1-28H.
What are the key properties of 13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene?
13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene has a molecular weight of 752.81 g/mol, XLogP of 15.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,15,16-tetrafluoro-9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene is sourced from PubChem (CID 59805338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).