6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium

C45H24F12N+ — CID 138977748

IUPAC6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium
SMILESFC(F)(F)c1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)[n+]3c4ccccc4c(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)c3c3ccccc23)cc1
InChIInChI=1S/C45H24F12N/c46-42(47,48)29-17-9-25(10-18-29)37-35-7-3-4-8-36(35)58-40(28-15-23-32(24-16-28)45(55,56)57)38(26-11-19-30(20-12-26)43(49,50)51)33-5-1-2-6-34(33)41(58)39(37)27-13-21-31(22-14-27)44(52,53)54/h1-24H/q+1
InChIKeySBMBPCUFNWTRJD-UHFFFAOYSA-N
MW806.67 g/mol
LogP14.47
Rot. Bonds4

About 6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium

6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium (PubChem CID 138977748) has the molecular formula C45H24F12N+ and a molecular weight of 806.67 g/mol. Its IUPAC name is 6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium.

Molecular Properties

Compound Name6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium
PubChem CID138977748
Molecular FormulaC45H24F12N+
Molecular Weight806.67 g/mol
Exact Mass806.17
IUPAC Name6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium
SMILESFC(F)(F)c1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)[n+]3c4ccccc4c(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)c3c3ccccc23)cc1
InChIInChI=1S/C45H24F12N/c46-42(47,48)29-17-9-25(10-18-29)37-35-7-3-4-8-36(35)58-40(28-15-23-32(24-16-28)45(55,56)57)38(26-11-19-30(20-12-26)43(49,50)51)33-5-1-2-6-34(33)41(58)39(37)27-13-21-31(22-14-27)44(52,53)54/h1-24H/q+1
InChIKeySBMBPCUFNWTRJD-UHFFFAOYSA-N
XLogP14.47
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.67
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Benz(c)acridine
CID 9181
DIBENZ(a,h)ACRIDINE
CID 9183
7-Methylbenz(c)acridine
CID 76861
Dibenz(a,c)acridine
CID 9165
2-[(E)-2-(2-quinolyl)vinyl]quinoline
CID 6475238
7,10-Dimethylbenz(c)acridine
CID 16936
9-Phenylacridine
CID 69041
2,2'-Bi-4-lepidine
CID 2827924
2-Mesitylquinoline
CID 4193971
N-[[4-[4-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]phenyl]phenyl]methyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 46937311
8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 54586686
Phenanthridine, 6-phenyl-
CID 137692

Frequently Asked Questions

What is the IUPAC name of 6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium?
The IUPAC name of 6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium (CID 138977748) is 6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium.
What is the SMILES notation for 6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium?
The canonical SMILES for 6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium is FC(F)(F)c1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)[n+]3c4ccccc4c(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)c3c3ccccc23)cc1.
What is the InChIKey of 6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium?
The InChIKey is SBMBPCUFNWTRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24F12N/c46-42(47,48)29-17-9-25(10-18-29)37-35-7-3-4-8-36(35)58-40(28-15-23-32(24-16-28)45(55,56)57)38(26-11-19-30(20-12-26)43(49,50)51)33-5-1-2-6-34(33)41(58)39(37)27-13-21-31(22-14-27)44(52,53)54/h1-24H/q+1.
What are the key properties of 6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium?
6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium has a molecular weight of 806.67 g/mol, XLogP of 14.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,12,13-tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium is sourced from PubChem (CID 138977748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).