6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene

C53H41F4N3 — CID 167116718

IUPAC6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene
SMILESFC12CC3CC(C1)CC(F)(C3)c1c2ncc2c1c1c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c3c4c5c(ncc4n2c13)C1(F)CC2CC3CC5(F)CC23C1
InChIInChI=1S/C53H41F4N3/c54-50-18-28-16-29(19-50)21-51(55,20-28)47-44(50)40-35(24-58-47)60-36-25-59-48-45(52(56)22-33-17-34-23-53(48,57)27-49(33,34)26-52)41(36)43-39(32-14-8-3-9-15-32)37(30-10-4-1-5-11-30)38(42(40)46(43)60)31-12-6-2-7-13-31/h1-15,24-25,28-29,33-34H,16-23,26-27H2
InChIKeyDQVHQKFFPVYLGO-UHFFFAOYSA-N
MW795.92 g/mol
LogP13.73
Rot. Bonds3

About 6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene

6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene (PubChem CID 167116718) has the molecular formula C53H41F4N3 and a molecular weight of 795.92 g/mol. Its IUPAC name is 6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene.

Molecular Properties

Compound Name6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene
PubChem CID167116718
Molecular FormulaC53H41F4N3
Molecular Weight795.92 g/mol
Exact Mass795.32
IUPAC Name6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene
SMILESFC12CC3CC(C1)CC(F)(C3)c1c2ncc2c1c1c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c3c4c5c(ncc4n2c13)C1(F)CC2CC3CC5(F)CC23C1
InChIInChI=1S/C53H41F4N3/c54-50-18-28-16-29(19-50)21-51(55,20-28)47-44(50)40-35(24-58-47)60-36-25-59-48-45(52(56)22-33-17-34-23-53(48,57)27-49(33,34)26-52)41(36)43-39(32-14-8-3-9-15-32)37(30-10-4-1-5-11-30)38(42(40)46(43)60)31-12-6-2-7-13-31/h1-15,24-25,28-29,33-34H,16-23,26-27H2
InChIKeyDQVHQKFFPVYLGO-UHFFFAOYSA-N
XLogP13.73
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.92
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene 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 6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene?
The IUPAC name of 6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene (CID 167116718) is 6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene.
What is the SMILES notation for 6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene?
The canonical SMILES for 6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene is FC12CC3CC(C1)CC(F)(C3)c1c2ncc2c1c1c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c3c4c5c(ncc4n2c13)C1(F)CC2CC3CC5(F)CC23C1.
What is the InChIKey of 6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene?
The InChIKey is DQVHQKFFPVYLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41F4N3/c54-50-18-28-16-29(19-50)21-51(55,20-28)47-44(50)40-35(24-58-47)60-36-25-59-48-45(52(56)22-33-17-34-23-53(48,57)27-49(33,34)26-52)41(36)43-39(32-14-8-3-9-15-32)37(30-10-4-1-5-11-30)38(42(40)46(43)60)31-12-6-2-7-13-31/h1-15,24-25,28-29,33-34H,16-23,26-27H2.
What are the key properties of 6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene?
6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene has a molecular weight of 795.92 g/mol, XLogP of 13.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12,22,29-tetrafluoro-16,17,18-triphenyl-1,4,31-triazadodecacyclo[17.14.1.16,10.18,12.122,25.124,29.02,14.05,13.015,34.020,33.021,30.024,27]octatriaconta-2,4,13,15,17,19(34),20,30,32-nonaene is sourced from PubChem (CID 167116718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).