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]

C50H37F5N+ — CID 143286893

IUPAC10-(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]
SMILESCc1ccc2c(c1C)-c1c(ccc(C)c1C)[N+]1(C2)Cc2c(C3=CC(F)=C(F)C3)cc3ccccc3c2-c2c(c(-c3cc(F)c(F)c(F)c3)cc3ccccc23)C1
InChIInChI=1S/C50H37F5N/c1-26-13-15-32-23-56(45-16-14-27(2)29(4)47(45)46(32)28(26)3)24-39-37(33-19-41(51)42(52)20-33)17-30-9-5-7-11-35(30)48(39)49-36-12-8-6-10-31(36)18-38(40(49)25-56)34-21-43(53)50(55)44(54)22-34/h5-19,21-22H,20,23-25H2,1-4H3/q+1
InChIKeyYOPJLSKRKWIUKP-UHFFFAOYSA-N
MW746.84 g/mol
LogP14.12
Rot. Bonds2

About 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]

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] (PubChem CID 143286893) has the molecular formula C50H37F5N+ and a molecular weight of 746.84 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name10-(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]
PubChem CID143286893
Molecular FormulaC50H37F5N+
Molecular Weight746.84 g/mol
Exact Mass746.28
IUPAC Name10-(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]
SMILESCc1ccc2c(c1C)-c1c(ccc(C)c1C)[N+]1(C2)Cc2c(C3=CC(F)=C(F)C3)cc3ccccc3c2-c2c(c(-c3cc(F)c(F)c(F)c3)cc3ccccc23)C1
InChIInChI=1S/C50H37F5N/c1-26-13-15-32-23-56(45-16-14-27(2)29(4)47(45)46(32)28(26)3)24-39-37(33-19-41(51)42(52)20-33)17-30-9-5-7-11-35(30)48(39)49-36-12-8-6-10-31(36)18-38(40(49)25-56)34-21-43(53)50(55)44(54)22-34/h5-19,21-22H,20,23-25H2,1-4H3/q+1
InChIKeyYOPJLSKRKWIUKP-UHFFFAOYSA-N
XLogP14.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.84
LogP ≤ 514.12
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-(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] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-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',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-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(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
CID 88940634
CID 88940634
3,4-dimethyl-11H-benzo[b]fluorene
CID 159162608
1,3-difluoro-2-(3,4,5-trifluorophenyl)naphthalene
CID 145488519
1-(3-methyl-4-phenylnaphthalen-2-yl)-9H-fluorene
CID 87557291
8,9-dimethyl-7H-benzo[c]fluorene
CID 159520619
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-(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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1ccc2c(c1C)-c1c(ccc(C)c1C)[N+]1(C2)Cc2c(C3=CC(F)=C(F)C3)cc3ccccc3c2-c2c(c(-c3cc(F)c(F)c(F)c3)cc3ccccc23)C1.
What is the InChIKey of 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]?
The InChIKey is YOPJLSKRKWIUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37F5N/c1-26-13-15-32-23-56(45-16-14-27(2)29(4)47(45)46(32)28(26)3)24-39-37(33-19-41(51)42(52)20-33)17-30-9-5-7-11-35(30)48(39)49-36-12-8-6-10-31(36)18-38(40(49)25-56)34-21-43(53)50(55)44(54)22-34/h5-19,21-22H,20,23-25H2,1-4H3/q+1.
What are the key properties of 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]?
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] has a molecular weight of 746.84 g/mol, XLogP of 14.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 143286893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).