10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]

C53H40F6N+ — CID 88960290

IUPAC10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]
SMILESFc1cc(-c2ccc(-c3cc4ccccc4c4c3C[N+]3(CCCCCCC3)Cc3c(-c5ccc(-c6cc(F)c(F)c(F)c6)cc5)cc5ccccc5c3-4)cc2)cc(F)c1F
InChIInChI=1S/C53H40F6N/c54-46-26-38(27-47(55)52(46)58)32-14-18-34(19-15-32)42-24-36-10-4-6-12-40(36)50-44(42)30-60(22-8-2-1-3-9-23-60)31-45-43(25-37-11-5-7-13-41(37)51(45)50)35-20-16-33(17-21-35)39-28-48(56)53(59)49(57)29-39/h4-7,10-21,24-29H,1-3,8-9,22-23,30-31H2/q+1
InChIKeyRSJHMUFLFUUFHT-UHFFFAOYSA-N
MW804.90 g/mol
LogP14.96
Rot. Bonds4

About 10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]

10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium] (PubChem CID 88960290) has the molecular formula C53H40F6N+ and a molecular weight of 804.90 g/mol. Its IUPAC name is 10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium].

Molecular Properties

Compound Name10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]
PubChem CID88960290
Molecular FormulaC53H40F6N+
Molecular Weight804.90 g/mol
Exact Mass804.31
IUPAC Name10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]
SMILESFc1cc(-c2ccc(-c3cc4ccccc4c4c3C[N+]3(CCCCCCC3)Cc3c(-c5ccc(-c6cc(F)c(F)c(F)c6)cc5)cc5ccccc5c3-4)cc2)cc(F)c1F
InChIInChI=1S/C53H40F6N/c54-46-26-38(27-47(55)52(46)58)32-14-18-34(19-15-32)42-24-36-10-4-6-12-40(36)50-44(42)30-60(22-8-2-1-3-9-23-60)31-45-43(25-37-11-5-7-13-41(37)51(45)50)35-20-16-33(17-21-35)39-28-48(56)53(59)49(57)29-39/h4-7,10-21,24-29H,1-3,8-9,22-23,30-31H2/q+1
InChIKeyRSJHMUFLFUUFHT-UHFFFAOYSA-N
XLogP14.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.90
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium] with MolForge

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Related Compounds

10',16'-bis(3,4,5-trifluorophenyl)spiro[1,4,7,10-tetraoxa-13-azoniacyclopentadecane-13,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene] bromide
CID 11354867
10',16'-bis(3,4,5-trifluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 5095840
CID 88940634
CID 88940634
1',2',10',11'-tetramethyl-10,16-bis(3,4,5-trifluorophenyl)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,6'-5,7-dihydrobenzo[d][2]benzazepin-6-ium]
CID 59193688
10,16-dimethylspiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azepan-1-ium]
CID 58321081
10',16'-bis(4-fluorophenyl)-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 101243212
4-(4-spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium]-4-ylphenyl)spiro[1,3-dihydrobenzo[f]isoindol-2-ium-2,1'-azinan-1-ium] dibromide
CID 44659271
10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 58321082
10',16'-bis[4-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phenyl]-13,13'-spirobi[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 102345239
1,3-difluoro-2-(3,4,5-trifluorophenyl)naphthalene
CID 145488519
13,13-dibutyl-10,16-bis(4-phenylphenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
CID 11228121
10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine
CID 136668980

Frequently Asked Questions

What is the IUPAC name of 10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]?
The IUPAC name of 10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium] (CID 88960290) is 10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium].
What is the SMILES notation for 10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]?
The canonical SMILES for 10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium] is Fc1cc(-c2ccc(-c3cc4ccccc4c4c3C[N+]3(CCCCCCC3)Cc3c(-c5ccc(-c6cc(F)c(F)c(F)c6)cc5)cc5ccccc5c3-4)cc2)cc(F)c1F.
What is the InChIKey of 10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]?
The InChIKey is RSJHMUFLFUUFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40F6N/c54-46-26-38(27-47(55)52(46)58)32-14-18-34(19-15-32)42-24-36-10-4-6-12-40(36)50-44(42)30-60(22-8-2-1-3-9-23-60)31-45-43(25-37-11-5-7-13-41(37)51(45)50)35-20-16-33(17-21-35)39-28-48(56)53(59)49(57)29-39/h4-7,10-21,24-29H,1-3,8-9,22-23,30-31H2/q+1.
What are the key properties of 10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium]?
10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium] has a molecular weight of 804.90 g/mol, XLogP of 14.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azocan-1-ium] is sourced from PubChem (CID 88960290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).