18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene

C51H55N3 — CID 171402917

IUPAC18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene
SMILESCC(C)c1cc(C(C)C)c(-c2cc3c4c5c(ncc4n4c6cnc7c(c6c(c2)c34)C2CC3CC4CC7CC43C2)C2CC3CC4CC5CC34C2)c(C(C)C)c1
InChIInChI=1S/C51H55N3/c1-23(2)26-11-36(24(3)4)42(37(12-26)25(5)6)27-13-38-45-40(21-52-47-30-9-34-15-32-7-28(43(45)47)17-50(32,34)19-30)54-41-22-53-48-31-10-35-16-33-8-29(18-51(33,35)20-31)44(48)46(41)39(14-27)49(38)54/h11-14,21-25,28-35H,7-10,15-20H2,1-6H3
InChIKeyAWHKVWSVOFZRIF-UHFFFAOYSA-N
MW710.02 g/mol
LogP13.45
Rot. Bonds4

About 18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene

18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene (PubChem CID 171402917) has the molecular formula C51H55N3 and a molecular weight of 710.02 g/mol. Its IUPAC name is 18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene.

Molecular Properties

Compound Name18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene
PubChem CID171402917
Molecular FormulaC51H55N3
Molecular Weight710.02 g/mol
Exact Mass709.44
IUPAC Name18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene
SMILESCC(C)c1cc(C(C)C)c(-c2cc3c4c5c(ncc4n4c6cnc7c(c6c(c2)c34)C2CC3CC4CC7CC43C2)C2CC3CC4CC5CC34C2)c(C(C)C)c1
InChIInChI=1S/C51H55N3/c1-23(2)26-11-36(24(3)4)42(37(12-26)25(5)6)27-13-38-45-40(21-52-47-30-9-34-15-32-7-28(43(45)47)17-50(32,34)19-30)54-41-22-53-48-31-10-35-16-33-8-29(18-51(33,35)20-31)44(48)46(41)39(14-27)49(38)54/h11-14,21-25,28-35H,7-10,15-20H2,1-6H3
InChIKeyAWHKVWSVOFZRIF-UHFFFAOYSA-N
XLogP13.45
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.02
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene?
The IUPAC name of 18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene (CID 171402917) is 18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene.
What is the SMILES notation for 18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene?
The canonical SMILES for 18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene is CC(C)c1cc(C(C)C)c(-c2cc3c4c5c(ncc4n4c6cnc7c(c6c(c2)c34)C2CC3CC4CC7CC43C2)C2CC3CC4CC5CC34C2)c(C(C)C)c1.
What is the InChIKey of 18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene?
The InChIKey is AWHKVWSVOFZRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N3/c1-23(2)26-11-36(24(3)4)42(37(12-26)25(5)6)27-13-38-45-40(21-52-47-30-9-34-15-32-7-28(43(45)47)17-50(32,34)19-30)54-41-22-53-48-31-10-35-16-33-8-29(18-51(33,35)20-31)44(48)46(41)39(14-27)49(38)54/h11-14,21-25,28-35H,7-10,15-20H2,1-6H3.
What are the key properties of 18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene?
18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene has a molecular weight of 710.02 g/mol, XLogP of 13.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[2,4,6-tri(propan-2-yl)phenyl]-1,4,32-triazatridecacyclo[18.14.1.16,9.18,13.123,26.125,30.02,15.05,14.08,11.016,35.021,34.022,31.025,28]nonatriaconta-2,4,14,16,18,20(35),21,31,33-nonaene is sourced from PubChem (CID 171402917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).