2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline

C35H20F6N2S2 — CID 101334609

IUPAC2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline
SMILESCC12Sc3ccccc3C1=C1C(=C3c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H20F6N2S2/c1-31-25(20-7-3-4-8-23(20)44-31)27-28(34(38,39)35(40,41)33(27,36)37)26-21-13-11-19(16-24(21)45-32(26,31)2)22-14-12-18-10-9-17-6-5-15-42-29(17)30(18)43-22/h3-16H,1-2H3
InChIKeyPICKLTJFEADZJQ-UHFFFAOYSA-N
MW646.68 g/mol
LogP10.32
Rot. Bonds1

About 2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline

2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline (PubChem CID 101334609) has the molecular formula C35H20F6N2S2 and a molecular weight of 646.68 g/mol. Its IUPAC name is 2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline
PubChem CID101334609
Molecular FormulaC35H20F6N2S2
Molecular Weight646.68 g/mol
Exact Mass646.10
IUPAC Name2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline
SMILESCC12Sc3ccccc3C1=C1C(=C3c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H20F6N2S2/c1-31-25(20-7-3-4-8-23(20)44-31)27-28(34(38,39)35(40,41)33(27,36)37)26-21-13-11-19(16-24(21)45-32(26,31)2)22-14-12-18-10-9-17-6-5-15-42-29(17)30(18)43-22/h3-16H,1-2H3
InChIKeyPICKLTJFEADZJQ-UHFFFAOYSA-N
XLogP10.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.68
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline with MolForge

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Related Compounds

2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline
CID 163535087
2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline
CID 59096375
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250
2-(7-diphenylphosphoryl-9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 134470948
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-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012
2-[4-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-1,10-phenanthroline
CID 146495608
2-(4-bromophenyl)-1,10-phenanthroline
CID 160537986
2-[3-[7-(2-phenylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 155023081
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
[3-[dimethyl(phenyl)silyl]-5-(1,10-phenanthrolin-2-yl)phenyl]-dimethyl-phenylsilane
CID 175829726

Frequently Asked Questions

What is the IUPAC name of 2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline?
The IUPAC name of 2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline (CID 101334609) is 2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline?
The canonical SMILES for 2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline is CC12Sc3ccccc3C1=C1C(=C3c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4SC32C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline?
The InChIKey is PICKLTJFEADZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F6N2S2/c1-31-25(20-7-3-4-8-23(20)44-31)27-28(34(38,39)35(40,41)33(27,36)37)26-21-13-11-19(16-24(21)45-32(26,31)2)22-14-12-18-10-9-17-6-5-15-42-29(17)30(18)43-22/h3-16H,1-2H3.
What are the key properties of 2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline?
2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline has a molecular weight of 646.68 g/mol, XLogP of 10.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,12,13,13,14,14-hexafluoro-1,2-dimethyl-3,23-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17,19,21-octaen-6-yl)-1,10-phenanthroline is sourced from PubChem (CID 101334609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).