17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene

C43H41N3 — CID 167116470

IUPAC17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene
SMILESCc1cccc(C)c1-c1cc2c3c4c(ncc3n3c5cnc6c(c5c(c1)c23)C1CC2CC3CC6CC32C1)C1CC2CC(C1)CC4C2
InChIInChI=1S/C43H41N3/c1-20-4-3-5-21(2)35(20)25-13-31-38-33(18-44-40-26-9-22-6-23(10-26)8-24(7-22)36(38)40)46-34-19-45-41-28-12-30-15-29-11-27(16-43(29,30)17-28)37(41)39(34)32(14-25)42(31)46/h3-5,13-14,18-19,22-24,26-30H,6-12,15-17H2,1-2H3
InChIKeyFGTPLWHBJSMNSX-UHFFFAOYSA-N
MW599.82 g/mol
LogP10.69
Rot. Bonds1

About 17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene

17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene (PubChem CID 167116470) has the molecular formula C43H41N3 and a molecular weight of 599.82 g/mol. Its IUPAC name is 17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene.

Molecular Properties

Compound Name17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene
PubChem CID167116470
Molecular FormulaC43H41N3
Molecular Weight599.82 g/mol
Exact Mass599.33
IUPAC Name17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene
SMILESCc1cccc(C)c1-c1cc2c3c4c(ncc3n3c5cnc6c(c5c(c1)c23)C1CC2CC3CC6CC32C1)C1CC2CC(C1)CC4C2
InChIInChI=1S/C43H41N3/c1-20-4-3-5-21(2)35(20)25-13-31-38-33(18-44-40-26-9-22-6-23(10-26)8-24(7-22)36(38)40)46-34-19-45-41-28-12-30-15-29-11-27(16-43(29,30)17-28)37(41)39(34)32(14-25)42(31)46/h3-5,13-14,18-19,22-24,26-30H,6-12,15-17H2,1-2H3
InChIKeyFGTPLWHBJSMNSX-UHFFFAOYSA-N
XLogP10.69
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene?
The IUPAC name of 17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene (CID 167116470) is 17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene.
What is the SMILES notation for 17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene?
The canonical SMILES for 17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene is Cc1cccc(C)c1-c1cc2c3c4c(ncc3n3c5cnc6c(c5c(c1)c23)C1CC2CC3CC6CC32C1)C1CC2CC(C1)CC4C2.
What is the InChIKey of 17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene?
The InChIKey is FGTPLWHBJSMNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41N3/c1-20-4-3-5-21(2)35(20)25-13-31-38-33(18-44-40-26-9-22-6-23(10-26)8-24(7-22)36(38)40)46-34-19-45-41-28-12-30-15-29-11-27(16-43(29,30)17-28)37(41)39(34)32(14-25)42(31)46/h3-5,13-14,18-19,22-24,26-30H,6-12,15-17H2,1-2H3.
What are the key properties of 17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene?
17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene has a molecular weight of 599.82 g/mol, XLogP of 10.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,6-dimethylphenyl)-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(34),16,18,20,30,32-nonaene is sourced from PubChem (CID 167116470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).