23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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

C60H35F3N4 — CID 121345616

IUPAC23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)c2ccccc2c2cc4c5cc(-c6ccccc6)ccc5n(-c5cc(-c6cccc7cccnc67)nc(-c6cccc7cccnc67)c5)c4cc32)cc1
InChIInChI=1S/C60H35F3N4/c61-60(62,63)42-24-20-37(21-25-42)40-22-26-46-49(30-40)44-16-4-5-17-45(44)50-34-53-52-31-41(36-10-2-1-3-11-36)23-27-56(52)67(57(53)35-51(46)50)43-32-54(47-18-6-12-38-14-8-28-64-58(38)47)66-55(33-43)48-19-7-13-39-15-9-29-65-59(39)48/h1-35H
InChIKeyQGGQUTCIOBNOBA-UHFFFAOYSA-N
MW868.96 g/mol
LogP16.42
Rot. Bonds5

About 23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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

23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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 121345616) has the molecular formula C60H35F3N4 and a molecular weight of 868.96 g/mol. Its IUPAC name is 23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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 Name23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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 CID121345616
Molecular FormulaC60H35F3N4
Molecular Weight868.96 g/mol
Exact Mass868.28
IUPAC Name23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)c2ccccc2c2cc4c5cc(-c6ccccc6)ccc5n(-c5cc(-c6cccc7cccnc67)nc(-c6cccc7cccnc67)c5)c4cc32)cc1
InChIInChI=1S/C60H35F3N4/c61-60(62,63)42-24-20-37(21-25-42)40-22-26-46-49(30-40)44-16-4-5-17-45(44)50-34-53-52-31-41(36-10-2-1-3-11-36)23-27-56(52)67(57(53)35-51(46)50)43-32-54(47-18-6-12-38-14-8-28-64-58(38)47)66-55(33-43)48-19-7-13-39-15-9-29-65-59(39)48/h1-35H
InChIKeyQGGQUTCIOBNOBA-UHFFFAOYSA-N
XLogP16.42
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.96
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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

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Frequently Asked Questions

What is the IUPAC name of 23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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 23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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 121345616) is 23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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 23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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 23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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 FC(F)(F)c1ccc(-c2ccc3c(c2)c2ccccc2c2cc4c5cc(-c6ccccc6)ccc5n(-c5cc(-c6cccc7cccnc67)nc(-c6cccc7cccnc67)c5)c4cc32)cc1.
What is the InChIKey of 23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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 QGGQUTCIOBNOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35F3N4/c61-60(62,63)42-24-20-37(21-25-42)40-22-26-46-49(30-40)44-16-4-5-17-45(44)50-34-53-52-31-41(36-10-2-1-3-11-36)23-27-56(52)67(57(53)35-51(46)50)43-32-54(47-18-6-12-38-14-8-28-64-58(38)47)66-55(33-43)48-19-7-13-39-15-9-29-65-59(39)48/h1-35H.
What are the key properties of 23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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?
23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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 868.96 g/mol, XLogP of 16.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[2,6-di(quinolin-8-yl)-4-pyridinyl]-19-phenyl-5-[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 121345616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).