3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]

C34H22F6N2+2 — CID 170010927

IUPAC3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESFC(F)(F)c1ccc(C(F)(F)F)c2c1-c1cccc[n+]1C1C2CC12c1ccccc1-c1ccc(-c3ccccc3)c[n+]12
InChIInChI=1S/C34H22F6N2/c35-33(36,37)25-14-15-26(34(38,39)40)30-28-12-6-7-17-41(28)31-23(29(25)30)18-32(31)24-11-5-4-10-22(24)27-16-13-21(19-42(27)32)20-8-2-1-3-9-20/h1-17,19,23,31H,18H2/q+2
InChIKeyAMJVCWUXOXVJTQ-UHFFFAOYSA-N
MW572.55 g/mol
LogP8.10
Rot. Bonds1

About 3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]

3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 170010927) has the molecular formula C34H22F6N2+2 and a molecular weight of 572.55 g/mol. Its IUPAC name is 3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

Compound Name3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
PubChem CID170010927
Molecular FormulaC34H22F6N2+2
Molecular Weight572.55 g/mol
Exact Mass572.17
IUPAC Name3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESFC(F)(F)c1ccc(C(F)(F)F)c2c1-c1cccc[n+]1C1C2CC12c1ccccc1-c1ccc(-c3ccccc3)c[n+]12
InChIInChI=1S/C34H22F6N2/c35-33(36,37)25-14-15-26(34(38,39)40)30-28-12-6-7-17-41(28)31-23(29(25)30)18-32(31)24-11-5-4-10-22(24)27-16-13-21(19-42(27)32)20-8-2-1-3-9-20/h1-17,19,23,31H,18H2/q+2
InChIKeyAMJVCWUXOXVJTQ-UHFFFAOYSA-N
XLogP8.10
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] with MolForge

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Related Compounds

3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
CID 148744431
15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
CID 170006260
14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile
CID 170006935
2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
2-[4-(2-hydroxyphenyl)phenyl]-3-phenyl-4-(trifluoromethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 175012278
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(trifluoromethyl)benzene
CID 177484765
3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 170081511
2',7'-bis[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174873
2'-(10-phenylanthracen-9-yl)-7'-[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174877
2-[4-[2-phenyl-4,6-bis(4-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene];2-[4-[2,4,6-tris(4-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 158891851
9,9-difluoro-2-(4-phenylphenyl)fluorene
CID 162564484
2,2',7,7'-tetrakis(4,5,6,7-tetraphenylspiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)-9,9'-spirobi[fluorene]
CID 21028056

Frequently Asked Questions

What is the IUPAC name of 3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]?
The IUPAC name of 3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] (CID 170010927) is 3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium].
What is the SMILES notation for 3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]?
The canonical SMILES for 3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] is FC(F)(F)c1ccc(C(F)(F)F)c2c1-c1cccc[n+]1C1C2CC12c1ccccc1-c1ccc(-c3ccccc3)c[n+]12.
What is the InChIKey of 3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]?
The InChIKey is AMJVCWUXOXVJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F6N2/c35-33(36,37)25-14-15-26(34(38,39)40)30-28-12-6-7-17-41(28)31-23(29(25)30)18-32(31)24-11-5-4-10-22(24)27-16-13-21(19-42(27)32)20-8-2-1-3-9-20/h1-17,19,23,31H,18H2/q+2.
What are the key properties of 3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]?
3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 572.55 g/mol, XLogP of 8.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 170010927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).