4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C56H39F2N5 — CID 164805303

IUPAC4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESFc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccc(F)cc5)nc4)cc(-c4ccccc4-c4cnc5c6ccccc6n6c7ccccc7nc6c5c4)c3)cn2)cc1
InChIInChI=1S/C56H39F2N5/c57-44-23-19-40(20-24-44)50-27-17-36(33-59-50)13-15-38-29-39(16-14-37-18-28-51(60-34-37)41-21-25-45(58)26-22-41)31-42(30-38)46-7-1-2-8-47(46)43-32-49-55(61-35-43)48-9-3-5-11-53(48)63-54-12-6-4-10-52(54)62-56(49)63/h1-12,17-35H,13-16H2
InChIKeyIERMWEPSBLLPCB-UHFFFAOYSA-N
MW819.96 g/mol
LogP13.50
Rot. Bonds10

About 4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 164805303) has the molecular formula C56H39F2N5 and a molecular weight of 819.96 g/mol. Its IUPAC name is 4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID164805303
Molecular FormulaC56H39F2N5
Molecular Weight819.96 g/mol
Exact Mass819.32
IUPAC Name4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESFc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccc(F)cc5)nc4)cc(-c4ccccc4-c4cnc5c6ccccc6n6c7ccccc7nc6c5c4)c3)cn2)cc1
InChIInChI=1S/C56H39F2N5/c57-44-23-19-40(20-24-44)50-27-17-36(33-59-50)13-15-38-29-39(16-14-37-18-28-51(60-34-37)41-21-25-45(58)26-22-41)31-42(30-38)46-7-1-2-8-47(46)43-32-49-55(61-35-43)48-9-3-5-11-53(48)63-54-12-6-4-10-52(54)62-56(49)63/h1-12,17-35H,13-16H2
InChIKeyIERMWEPSBLLPCB-UHFFFAOYSA-N
XLogP13.50
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.96
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene 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

4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 164805132
CID 164805127
CID 164805127
9-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]carbazole
CID 102165826
4-[4-(4-phenylphenyl)phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 58038243
4,19-difluoro-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2(7),3,5,9,11,13,15,17(22),18,20,24,26,28-tetradecaene;ethane
CID 145133212
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2,4-diphenylpyridine
CID 165148497
4-[7-(5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-4-yl)naphthalen-2-yl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 58038072
2-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-9-phenylcarbazole
CID 165149263
10-naphthalen-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038272
10-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58281870
[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane
CID 165148311
CID 164805143
CID 164805143

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 164805303) is 4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is Fc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccc(F)cc5)nc4)cc(-c4ccccc4-c4cnc5c6ccccc6n6c7ccccc7nc6c5c4)c3)cn2)cc1.
What is the InChIKey of 4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is IERMWEPSBLLPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39F2N5/c57-44-23-19-40(20-24-44)50-27-17-36(33-59-50)13-15-38-29-39(16-14-37-18-28-51(60-34-37)41-21-25-45(58)26-22-41)31-42(30-38)46-7-1-2-8-47(46)43-32-49-55(61-35-43)48-9-3-5-11-53(48)63-54-12-6-4-10-52(54)62-56(49)63/h1-12,17-35H,13-16H2.
What are the key properties of 4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 819.96 g/mol, XLogP of 13.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 164805303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).