2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline

C36H11F11N2 — CID 129174119

IUPAC2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline
SMILESFc1c(F)c(F)c2c(c1F)c1c(F)c(F)c(F)c(F)c1c1c(F)c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)c(F)c(F)c21
InChIInChI=1S/C36H11F11N2/c37-24-17(13-5-3-12(4-6-13)16-10-9-15-8-7-14-2-1-11-48-35(14)36(15)49-16)25(38)26(39)19-18(24)20-22(29(42)33(46)31(44)27(20)40)23-21(19)28(41)32(45)34(47)30(23)43/h1-11H
InChIKeyBZMCDFLXLGRQHC-UHFFFAOYSA-N
MW680.48 g/mol
LogP11.11
Rot. Bonds2

About 2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline

2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 129174119) has the molecular formula C36H11F11N2 and a molecular weight of 680.48 g/mol. Its IUPAC name is 2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline
PubChem CID129174119
Molecular FormulaC36H11F11N2
Molecular Weight680.48 g/mol
Exact Mass680.07
IUPAC Name2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline
SMILESFc1c(F)c(F)c2c(c1F)c1c(F)c(F)c(F)c(F)c1c1c(F)c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)c(F)c(F)c21
InChIInChI=1S/C36H11F11N2/c37-24-17(13-5-3-12(4-6-13)16-10-9-15-8-7-14-2-1-11-48-35(14)36(15)49-16)25(38)26(39)19-18(24)20-22(29(42)33(46)31(44)27(20)40)23-21(19)28(41)32(45)34(47)30(23)43/h1-11H
InChIKeyBZMCDFLXLGRQHC-UHFFFAOYSA-N
XLogP11.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.48
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-(4-bromophenyl)-1,10-phenanthroline
CID 160537986
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
2-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012
2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 167411541
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
CID 58340445
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline
CID 139445594
2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 174201455
2-[4-[4-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 176785197
2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;2-phenyl-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 159054381
2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 144635240
2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline
CID 167410506

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline (CID 129174119) is 2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline is Fc1c(F)c(F)c2c(c1F)c1c(F)c(F)c(F)c(F)c1c1c(F)c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)c(F)c(F)c21.
What is the InChIKey of 2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is BZMCDFLXLGRQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H11F11N2/c37-24-17(13-5-3-12(4-6-13)16-10-9-15-8-7-14-2-1-11-48-35(14)36(15)49-16)25(38)26(39)19-18(24)20-22(29(42)33(46)31(44)27(20)40)23-21(19)28(41)32(45)34(47)30(23)43/h1-11H.
What are the key properties of 2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline?
2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 680.48 g/mol, XLogP of 11.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3,4,5,6,7,8,9,10,11,12-undecafluorotriphenylen-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 129174119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).