2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane

C45H53N3 — CID 90691386

IUPAC2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane
SMILESc1ccc(C2C3CCC(C3)C(c3ccccc3)C3CCC(N3)C(c3ccccc3)C3CCC(N3)C(c3ccccc3)C3CCC2N3)cc1
InChIInChI=1S/C45H53N3/c1-5-13-30(14-6-1)42-34-21-22-35(29-34)43(31-15-7-2-8-16-31)37-24-26-39(47-37)45(33-19-11-4-12-20-33)41-28-27-40(48-41)44(32-17-9-3-10-18-32)38-25-23-36(42)46-38/h1-20,34-48H,21-29H2
InChIKeyFZXOIIGKRZOAOF-UHFFFAOYSA-N
MW635.94 g/mol
LogP8.91
Rot. Bonds4

About 2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane

2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane (PubChem CID 90691386) has the molecular formula C45H53N3 and a molecular weight of 635.94 g/mol. Its IUPAC name is 2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane.

Molecular Properties

Compound Name2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane
PubChem CID90691386
Molecular FormulaC45H53N3
Molecular Weight635.94 g/mol
Exact Mass635.42
IUPAC Name2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane
SMILESc1ccc(C2C3CCC(C3)C(c3ccccc3)C3CCC(N3)C(c3ccccc3)C3CCC(N3)C(c3ccccc3)C3CCC2N3)cc1
InChIInChI=1S/C45H53N3/c1-5-13-30(14-6-1)42-34-21-22-35(29-34)43(31-15-7-2-8-16-31)37-24-26-39(47-37)45(33-19-11-4-12-20-33)41-28-27-40(48-41)44(32-17-9-3-10-18-32)38-25-23-36(42)46-38/h1-20,34-48H,21-29H2
InChIKeyFZXOIIGKRZOAOF-UHFFFAOYSA-N
XLogP8.91
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.94
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane?
The IUPAC name of 2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane (CID 90691386) is 2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane.
What is the SMILES notation for 2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane?
The canonical SMILES for 2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane is c1ccc(C2C3CCC(C3)C(c3ccccc3)C3CCC(N3)C(c3ccccc3)C3CCC(N3)C(c3ccccc3)C3CCC2N3)cc1.
What is the InChIKey of 2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane?
The InChIKey is FZXOIIGKRZOAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N3/c1-5-13-30(14-6-1)42-34-21-22-35(29-34)43(31-15-7-2-8-16-31)37-24-26-39(47-37)45(33-19-11-4-12-20-33)41-28-27-40(48-41)44(32-17-9-3-10-18-32)38-25-23-36(42)46-38/h1-20,34-48H,21-29H2.
What are the key properties of 2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane?
2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane has a molecular weight of 635.94 g/mol, XLogP of 8.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetraphenyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosane is sourced from PubChem (CID 90691386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).