2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene

C44H38N4O4 — CID 101487109

IUPAC2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESCOc1ccc(-c2cncc(-c3ccc(OC)cc3)c3ccc([nH]3)c(-c3ccc(OC)cc3)cncc(-c3ccc(OC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H38N4O4/c1-49-33-13-5-29(6-14-33)37-25-45-26-38(30-7-15-34(50-2)16-8-30)43-23-24-44(48-43)40(32-11-19-36(52-4)20-12-32)28-46-27-39(42-22-21-41(37)47-42)31-9-17-35(51-3)18-10-31/h5-28,47-48H,1-4H3/b37-25-,38-26+,39-27-,40-28+,41-37+,42-39+,43-38-,44-40-,45-25-,45-26+,46-27-,46-28+
InChIKeyKOBGKMFEOMIFND-LLGFJPCRSA-N
MW686.81 g/mol
LogP10.39
Rot. Bonds8

About 2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene

2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 101487109) has the molecular formula C44H38N4O4 and a molecular weight of 686.81 g/mol. Its IUPAC name is 2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

Compound Name2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene
PubChem CID101487109
Molecular FormulaC44H38N4O4
Molecular Weight686.81 g/mol
Exact Mass686.29
IUPAC Name2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESCOc1ccc(-c2cncc(-c3ccc(OC)cc3)c3ccc([nH]3)c(-c3ccc(OC)cc3)cncc(-c3ccc(OC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H38N4O4/c1-49-33-13-5-29(6-14-33)37-25-45-26-38(30-7-15-34(50-2)16-8-30)43-23-24-44(48-43)40(32-11-19-36(52-4)20-12-32)28-46-27-39(42-22-21-41(37)47-42)31-9-17-35(51-3)18-10-31/h5-28,47-48H,1-4H3/b37-25-,38-26+,39-27-,40-28+,41-37+,42-39+,43-38-,44-40-,45-25-,45-26+,46-27-,46-28+
InChIKeyKOBGKMFEOMIFND-LLGFJPCRSA-N
XLogP10.39
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene with MolForge

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Related Compounds

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5-(4-methoxyphenyl)-10,15,20-trimethyl-21,22-dihydroporphyrin
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5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
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4-[2-(4-methoxyphenyl)phenyl]pyridine
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Frequently Asked Questions

What is the IUPAC name of 2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene?
The IUPAC name of 2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene (CID 101487109) is 2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene.
What is the SMILES notation for 2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene?
The canonical SMILES for 2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene is COc1ccc(-c2cncc(-c3ccc(OC)cc3)c3ccc([nH]3)c(-c3ccc(OC)cc3)cncc(-c3ccc(OC)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene?
The InChIKey is KOBGKMFEOMIFND-LLGFJPCRSA-N. The full InChI is InChI=1S/C44H38N4O4/c1-49-33-13-5-29(6-14-33)37-25-45-26-38(30-7-15-34(50-2)16-8-30)43-23-24-44(48-43)40(32-11-19-36(52-4)20-12-32)28-46-27-39(42-22-21-41(37)47-42)31-9-17-35(51-3)18-10-31/h5-28,47-48H,1-4H3/b37-25-,38-26+,39-27-,40-28+,41-37+,42-39+,43-38-,44-40-,45-25-,45-26+,46-27-,46-28+.
What are the key properties of 2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene?
2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 686.81 g/mol, XLogP of 10.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11,15-tetrakis(4-methoxyphenyl)-4,13,19,20-tetrazatricyclo[14.2.1.17,10]icosa-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 101487109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).