3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene

C34H52N12 — CID 102187606

IUPAC3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene
SMILESCN1/C=C2C=NCCN=CC(=C/N(C)CCCN(C)/C=C3/C=N\CC/N=C/C(=C\N(C)CCC1)/C=N\CC/N=C/3)/C=N\CC\N=C/2
InChIInChI=1S/C34H52N12/c1-43-15-5-16-44(2)28-32-21-39-11-13-41-25-34(26-42-14-12-40-22-32)30-46(4)18-6-17-45(3)29-33-23-37-9-7-35-19-31(27-43)20-36-8-10-38-24-33/h19-30H,5-18H2,1-4H3/b31-27-,32-28-,33-29-,34-30-,35-19-,36-20+,37-23+,38-24-,39-21-,40-22?,41-25-,42-26?
InChIKeyXVJDHTMFZQDHCS-YKHTUREWSA-N
MW628.87 g/mol
LogP2.64
Rot. Bonds

About 3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene

3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene (PubChem CID 102187606) has the molecular formula C34H52N12 and a molecular weight of 628.87 g/mol. Its IUPAC name is 3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene.

Molecular Properties

Compound Name3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene
PubChem CID102187606
Molecular FormulaC34H52N12
Molecular Weight628.87 g/mol
Exact Mass628.44
IUPAC Name3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene
SMILESCN1/C=C2C=NCCN=CC(=C/N(C)CCCN(C)/C=C3/C=N\CC/N=C/C(=C\N(C)CCC1)/C=N\CC/N=C/3)/C=N\CC\N=C/2
InChIInChI=1S/C34H52N12/c1-43-15-5-16-44(2)28-32-21-39-11-13-41-25-34(26-42-14-12-40-22-32)30-46(4)18-6-17-45(3)29-33-23-37-9-7-35-19-31(27-43)20-36-8-10-38-24-33/h19-30H,5-18H2,1-4H3/b31-27-,32-28-,33-29-,34-30-,35-19-,36-20+,37-23+,38-24-,39-21-,40-22?,41-25-,42-26?
InChIKeyXVJDHTMFZQDHCS-YKHTUREWSA-N
XLogP2.64
TPSA111.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.87
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene with MolForge

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Related Compounds

3,10,21,28-Tetramethyl-3,10,14,17,21,28,32,35,38,41,44,47-dodecazatricyclo[28.6.6.612,19]octatetraconta-1,11,13,17,19,29,31,35,37,41,43,47-dodecaene
CID 102187607
3,11,22,30-Tetramethyl-3,11,15,18,22,30,34,37,40,43,46,49-dodecazatricyclo[30.6.6.613,20]pentaconta-1,12,14,18,20,31,33,37,39,43,45,49-dodecaene
CID 102187608
N-butyl-N-[[13-[(dibutylamino)methylidene]-1,4,8,11-tetrazacyclotetradeca-4,7,11,14-tetraen-6-ylidene]methyl]butan-1-amine
CID 102343701

Frequently Asked Questions

What is the IUPAC name of 3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene?
The IUPAC name of 3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene (CID 102187606) is 3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene.
What is the SMILES notation for 3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene?
The canonical SMILES for 3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene is CN1/C=C2C=NCCN=CC(=C/N(C)CCCN(C)/C=C3/C=N\CC/N=C/C(=C\N(C)CCC1)/C=N\CC/N=C/3)/C=N\CC\N=C/2.
What is the InChIKey of 3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene?
The InChIKey is XVJDHTMFZQDHCS-YKHTUREWSA-N. The full InChI is InChI=1S/C34H52N12/c1-43-15-5-16-44(2)28-32-21-39-11-13-41-25-34(26-42-14-12-40-22-32)30-46(4)18-6-17-45(3)29-33-23-37-9-7-35-19-31(27-43)20-36-8-10-38-24-33/h19-30H,5-18H2,1-4H3/b31-27-,32-28-,33-29-,34-30-,35-19-,36-20+,37-23+,38-24-,39-21-,40-22?,41-25-,42-26?.
What are the key properties of 3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene?
3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene has a molecular weight of 628.87 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,18,22-tetramethyl-3,7,11,14,18,22,26,29,32,35,38,41-dodecazatricyclo[22.6.6.69,16]dotetraconta-1,8,10,14,16,23,25,29,31,35,37,41-dodecaene is sourced from PubChem (CID 102187606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).