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]

C52H38F6N+ — CID 59193688

IUPAC1',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]
SMILESCc1ccc2c(c1C)-c1c(ccc(C)c1C)C[N+]1(C2)Cc2c(-c3cc(F)c(F)c(F)c3)cc3ccccc3c2-c2c(c(-c3cc(F)c(F)c(F)c3)cc3ccccc23)C1
InChIInChI=1S/C52H38F6N/c1-27-13-15-33-23-59(24-34-16-14-28(2)30(4)48(34)47(33)29(27)3)25-41-39(35-19-43(53)51(57)44(54)20-35)17-31-9-5-7-11-37(31)49(41)50-38-12-8-6-10-32(38)18-40(42(50)26-59)36-21-45(55)52(58)46(56)22-36/h5-22H,23-26H2,1-4H3/q+1
InChIKeyYAUFINIPDGSFTK-UHFFFAOYSA-N
MW790.87 g/mol
LogP14.27
Rot. Bonds2

About 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]

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] (PubChem CID 59193688) has the molecular formula C52H38F6N+ and a molecular weight of 790.87 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name1',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]
PubChem CID59193688
Molecular FormulaC52H38F6N+
Molecular Weight790.87 g/mol
Exact Mass790.29
IUPAC Name1',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]
SMILESCc1ccc2c(c1C)-c1c(ccc(C)c1C)C[N+]1(C2)Cc2c(-c3cc(F)c(F)c(F)c3)cc3ccccc3c2-c2c(c(-c3cc(F)c(F)c(F)c3)cc3ccccc23)C1
InChIInChI=1S/C52H38F6N/c1-27-13-15-33-23-59(24-34-16-14-28(2)30(4)48(34)47(33)29(27)3)25-41-39(35-19-43(53)51(57)44(54)20-35)17-31-9-5-7-11-37(31)49(41)50-38-12-8-6-10-32(38)18-40(42(50)26-59)36-21-45(55)52(58)46(56)22-36/h5-22H,23-26H2,1-4H3/q+1
InChIKeyYAUFINIPDGSFTK-UHFFFAOYSA-N
XLogP14.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.87
LogP ≤ 514.27
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 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] with MolForge

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Related Compounds

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
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
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
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
CID 88940634
CID 88940634
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
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
13,13-dibutyl-10,16-diphenyl-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 159201858
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
3,4-dimethyl-11H-benzo[b]fluorene
CID 159162608

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1ccc2c(c1C)-c1c(ccc(C)c1C)C[N+]1(C2)Cc2c(-c3cc(F)c(F)c(F)c3)cc3ccccc3c2-c2c(c(-c3cc(F)c(F)c(F)c3)cc3ccccc23)C1.
What is the InChIKey of 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]?
The InChIKey is YAUFINIPDGSFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38F6N/c1-27-13-15-33-23-59(24-34-16-14-28(2)30(4)48(34)47(33)29(27)3)25-41-39(35-19-43(53)51(57)44(54)20-35)17-31-9-5-7-11-37(31)49(41)50-38-12-8-6-10-32(38)18-40(42(50)26-59)36-21-45(55)52(58)46(56)22-36/h5-22H,23-26H2,1-4H3/q+1.
What are the key properties of 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]?
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] has a molecular weight of 790.87 g/mol, XLogP of 14.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 59193688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).