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]

C56H34F6N+ — CID 5095840

IUPAC10',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]
SMILESFc1cc(-c2cc3ccccc3c3c2C[N+]2(Cc4ccc5ccccc5c4-c4c(ccc5ccccc45)C2)Cc2c(-c4cc(F)c(F)c(F)c4)cc4ccccc4c2-3)cc(F)c1F
InChIInChI=1S/C56H34F6N/c57-47-23-37(24-48(58)55(47)61)43-21-33-11-3-7-15-41(33)53-45(43)29-63(30-46-44(38-25-49(59)56(62)50(60)26-38)22-34-12-4-8-16-42(34)54(46)53)27-35-19-17-31-9-1-5-13-39(31)51(35)52-36(28-63)20-18-32-10-2-6-14-40(32)52/h1-26H,27-30H2/q+1
InChIKeyBMPQCFDPJNKELJ-UHFFFAOYSA-N
MW834.88 g/mol
LogP15.35
Rot. Bonds2

About 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]

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] (PubChem CID 5095840) has the molecular formula C56H34F6N+ and a molecular weight of 834.88 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name10',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]
PubChem CID5095840
Molecular FormulaC56H34F6N+
Molecular Weight834.88 g/mol
Exact Mass834.26
IUPAC Name10',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]
SMILESFc1cc(-c2cc3ccccc3c3c2C[N+]2(Cc4ccc5ccccc5c4-c4c(ccc5ccccc45)C2)Cc2c(-c4cc(F)c(F)c(F)c4)cc4ccccc4c2-3)cc(F)c1F
InChIInChI=1S/C56H34F6N/c57-47-23-37(24-48(58)55(47)61)43-21-33-11-3-7-15-41(33)53-45(43)29-63(30-46-44(38-25-49(59)56(62)50(60)26-38)22-34-12-4-8-16-42(34)54(46)53)27-35-19-17-31-9-1-5-13-39(31)51(35)52-36(28-63)20-18-32-10-2-6-14-40(32)52/h1-26H,27-30H2/q+1
InChIKeyBMPQCFDPJNKELJ-UHFFFAOYSA-N
XLogP15.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.88
LogP ≤ 515.35
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(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] with MolForge

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Related Compounds

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
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'-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[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
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
10-(3,4-difluorocyclopenta-1,3-dien-1-yl)-1',2',9',10'-tetramethyl-16-(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-13,5'-6H-phenanthridin-5-ium]
CID 143286893
CID 88940634
CID 88940634
spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene]
CID 11744269
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527
1,3-difluoro-2-(3,4,5-trifluorophenyl)naphthalene
CID 145488519
spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene] bromide
CID 11744268
13,13-dibutyl-10,16-bis(2-fluorophenyl)-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 158038818

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Fc1cc(-c2cc3ccccc3c3c2C[N+]2(Cc4ccc5ccccc5c4-c4c(ccc5ccccc45)C2)Cc2c(-c4cc(F)c(F)c(F)c4)cc4ccccc4c2-3)cc(F)c1F.
What is the InChIKey of 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]?
The InChIKey is BMPQCFDPJNKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F6N/c57-47-23-37(24-48(58)55(47)61)43-21-33-11-3-7-15-41(33)53-45(43)29-63(30-46-44(38-25-49(59)56(62)50(60)26-38)22-34-12-4-8-16-42(34)54(46)53)27-35-19-17-31-9-1-5-13-39(31)51(35)52-36(28-63)20-18-32-10-2-6-14-40(32)52/h1-26H,27-30H2/q+1.
What are the key properties of 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]?
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] has a molecular weight of 834.88 g/mol, XLogP of 15.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 5095840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).