8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]

C38H34F2N2+2 — CID 162289551

IUPAC8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]
SMILESCC1C(C)C(C)C(c2ccc(-c3ccc4[n+](c3)C3(c5cc(F)ccc5-c5cccc[n+]53)c3cc(F)ccc3-4)cc2)C1C
InChIInChI=1S/C38H34F2N2/c1-22-23(2)25(4)37(24(22)3)27-10-8-26(9-11-27)28-12-17-36-32-16-14-30(40)20-34(32)38(42(36)21-28)33-19-29(39)13-15-31(33)35-7-5-6-18-41(35)38/h5-25,37H,1-4H3/q+2
InChIKeyYIDVMFRVSFPKKA-UHFFFAOYSA-N
MW556.70 g/mol
LogP8.11
Rot. Bonds2

About 8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]

8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium] (PubChem CID 162289551) has the molecular formula C38H34F2N2+2 and a molecular weight of 556.70 g/mol. Its IUPAC name is 8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

Compound Name8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]
PubChem CID162289551
Molecular FormulaC38H34F2N2+2
Molecular Weight556.70 g/mol
Exact Mass556.27
IUPAC Name8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]
SMILESCC1C(C)C(C)C(c2ccc(-c3ccc4[n+](c3)C3(c5cc(F)ccc5-c5cccc[n+]53)c3cc(F)ccc3-4)cc2)C1C
InChIInChI=1S/C38H34F2N2/c1-22-23(2)25(4)37(24(22)3)27-10-8-26(9-11-27)28-12-17-36-32-16-14-30(40)20-34(32)38(42(36)21-28)33-19-29(39)13-15-31(33)35-7-5-6-18-41(35)38/h5-25,37H,1-4H3/q+2
InChIKeyYIDVMFRVSFPKKA-UHFFFAOYSA-N
XLogP8.11
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]?
The IUPAC name of 8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium] (CID 162289551) is 8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium].
What is the SMILES notation for 8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]?
The canonical SMILES for 8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium] is CC1C(C)C(C)C(c2ccc(-c3ccc4[n+](c3)C3(c5cc(F)ccc5-c5cccc[n+]53)c3cc(F)ccc3-4)cc2)C1C.
What is the InChIKey of 8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]?
The InChIKey is YIDVMFRVSFPKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N2/c1-22-23(2)25(4)37(24(22)3)27-10-8-26(9-11-27)28-12-17-36-32-16-14-30(40)20-34(32)38(42(36)21-28)33-19-29(39)13-15-31(33)35-7-5-6-18-41(35)38/h5-25,37H,1-4H3/q+2.
What are the key properties of 8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]?
8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 556.70 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 162289551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).