6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene

C60H37F3 — CID 89296439

IUPAC6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene
SMILESCc1cc(-c2cc3ccccc3c3ccccc23)cc(-c2cc3c4ccccc4c(-c4cc(-c5cc6ccccc6c6ccccc56)cc(C(F)(F)F)c4)cc3c3ccccc23)c1
InChIInChI=1S/C60H37F3/c1-36-26-39(54-32-37-14-2-4-16-44(37)46-18-6-8-20-48(46)54)28-40(27-36)56-34-58-53-25-13-11-23-51(53)57(35-59(58)52-24-12-10-22-50(52)56)42-29-41(30-43(31-42)60(61,62)63)55-33-38-15-3-5-17-45(38)47-19-7-9-21-49(47)55/h2-35H,1H3
InChIKeyFFPKMIZCXKMEJV-UHFFFAOYSA-N
MW814.95 g/mol
LogP17.75
Rot. Bonds4

About 6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene

6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene (PubChem CID 89296439) has the molecular formula C60H37F3 and a molecular weight of 814.95 g/mol. Its IUPAC name is 6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene.

Molecular Properties

Compound Name6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene
PubChem CID89296439
Molecular FormulaC60H37F3
Molecular Weight814.95 g/mol
Exact Mass814.28
IUPAC Name6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene
SMILESCc1cc(-c2cc3ccccc3c3ccccc23)cc(-c2cc3c4ccccc4c(-c4cc(-c5cc6ccccc6c6ccccc56)cc(C(F)(F)F)c4)cc3c3ccccc23)c1
InChIInChI=1S/C60H37F3/c1-36-26-39(54-32-37-14-2-4-16-44(37)46-18-6-8-20-48(46)54)28-40(27-36)56-34-58-53-25-13-11-23-51(53)57(35-59(58)52-24-12-10-22-50(52)56)42-29-41(30-43(31-42)60(61,62)63)55-33-38-15-3-5-17-45(38)47-19-7-9-21-49(47)55/h2-35H,1H3
InChIKeyFFPKMIZCXKMEJV-UHFFFAOYSA-N
XLogP17.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
3-chloro-6-(4-methylphenyl)-12-[4-(trifluoromethyl)phenyl]chrysene
CID 58501237
bis(3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);tin(4+)
CID 101387400
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
1-(3-methyl-5-naphthalen-1-ylphenyl)naphthalene
CID 59171646
5,8-bis(3,5-dimethylphenyl)benzo[c]phenanthrene
CID 59282192
5,8-bis[4-(trifluoromethyl)phenyl]benzo[c]phenanthrene
CID 59282523
9-[3-methyl-5-(3-methyl-5-phenanthren-9-ylphenyl)phenyl]phenanthrene;9-[3-(4-naphthalen-2-ylphenyl)phenyl]phenanthrene;9-[4-(3-naphthalen-2-ylphenyl)phenyl]phenanthrene;3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenanthrene;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;9-[3-(4-phenanthren-9-ylphenyl)phenyl]phenanthrene;9-[4-(4-phenanthren-9-ylphenyl)phenyl]phenanthrene
CID 158279425
3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-deuterionaphthalen-1-yl]-2-deuterionaphthalene
CID 175746601
1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene
CID 172555386
3-(3-hydroxy-5-phenanthren-9-ylphenyl)-5-phenanthren-9-ylphenol
CID 89295941

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene?
The IUPAC name of 6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene (CID 89296439) is 6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene.
What is the SMILES notation for 6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene?
The canonical SMILES for 6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene is Cc1cc(-c2cc3ccccc3c3ccccc23)cc(-c2cc3c4ccccc4c(-c4cc(-c5cc6ccccc6c6ccccc56)cc(C(F)(F)F)c4)cc3c3ccccc23)c1.
What is the InChIKey of 6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene?
The InChIKey is FFPKMIZCXKMEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37F3/c1-36-26-39(54-32-37-14-2-4-16-44(37)46-18-6-8-20-48(46)54)28-40(27-36)56-34-58-53-25-13-11-23-51(53)57(35-59(58)52-24-12-10-22-50(52)56)42-29-41(30-43(31-42)60(61,62)63)55-33-38-15-3-5-17-45(38)47-19-7-9-21-49(47)55/h2-35H,1H3.
What are the key properties of 6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene?
6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene has a molecular weight of 814.95 g/mol, XLogP of 17.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-5-phenanthren-9-ylphenyl)-12-[3-phenanthren-9-yl-5-(trifluoromethyl)phenyl]chrysene is sourced from PubChem (CID 89296439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).