5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

C62H40F3N3 — CID 121340767

IUPAC5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3c3cc5c6cc(-c7ccc(C(F)(F)F)cc7)ccc6n(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5cc43)cc21
InChIInChI=1S/C62H40F3N3/c1-61(2)54-20-12-11-19-47(54)48-29-24-42(33-55(48)61)41-23-28-46-49(31-41)44-17-9-10-18-45(44)50-34-53-52-32-40(37-21-26-43(27-22-37)62(63,64)65)25-30-57(52)68(58(53)35-51(46)50)59-36-56(38-13-5-3-6-14-38)66-60(67-59)39-15-7-4-8-16-39/h3-36H,1-2H3
InChIKeyODHMWYQTXPMOOL-UHFFFAOYSA-N
MW884.02 g/mol
LogP17.03
Rot. Bonds5

About 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 121340767) has the molecular formula C62H40F3N3 and a molecular weight of 884.02 g/mol. Its IUPAC name is 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID121340767
Molecular FormulaC62H40F3N3
Molecular Weight884.02 g/mol
Exact Mass883.32
IUPAC Name5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3c3cc5c6cc(-c7ccc(C(F)(F)F)cc7)ccc6n(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5cc43)cc21
InChIInChI=1S/C62H40F3N3/c1-61(2)54-20-12-11-19-47(54)48-29-24-42(33-55(48)61)41-23-28-46-49(31-41)44-17-9-10-18-45(44)50-34-53-52-32-40(37-21-26-43(27-22-37)62(63,64)65)25-30-57(52)68(58(53)35-51(46)50)59-36-56(38-13-5-3-6-14-38)66-60(67-59)39-15-7-4-8-16-39/h3-36H,1-2H3
InChIKeyODHMWYQTXPMOOL-UHFFFAOYSA-N
XLogP17.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.02
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 121340767) is 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3ccccc3c3cc5c6cc(-c7ccc(C(F)(F)F)cc7)ccc6n(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5cc43)cc21.
What is the InChIKey of 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is ODHMWYQTXPMOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40F3N3/c1-61(2)54-20-12-11-19-47(54)48-29-24-42(33-55(48)61)41-23-28-46-49(31-41)44-17-9-10-18-45(44)50-34-53-52-32-40(37-21-26-43(27-22-37)62(63,64)65)25-30-57(52)68(58(53)35-51(46)50)59-36-56(38-13-5-3-6-14-38)66-60(67-59)39-15-7-4-8-16-39/h3-36H,1-2H3.
What are the key properties of 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 884.02 g/mol, XLogP of 17.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-dimethylfluoren-2-yl)-23-(2,6-diphenylpyrimidin-4-yl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 121340767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).