24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

C47H36N4O — CID 135437241

IUPAC24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCCOCC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C47H36N4O/c1-2-52-30-36-35-29-48-47(36)46(34-21-13-6-14-22-34)42-28-27-41(51-42)45(33-19-11-5-12-20-33)40-26-25-39(50-40)44(32-17-9-4-10-18-32)38-24-23-37(49-38)43(35)31-15-7-3-8-16-31/h3-29,36,50H,2,30H2,1H3/b43-35-,43-37-,44-38-,44-39-,45-40-,45-41-,46-42-,47-46+
InChIKeyGTXOQAGWMVUPKU-JYLUFDQCSA-N
MW672.83 g/mol
LogP8.26
Rot. Bonds7

About 24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (PubChem CID 135437241) has the molecular formula C47H36N4O and a molecular weight of 672.83 g/mol. Its IUPAC name is 24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.

Molecular Properties

Compound Name24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
PubChem CID135437241
Molecular FormulaC47H36N4O
Molecular Weight672.83 g/mol
Exact Mass672.29
IUPAC Name24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCCOCC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1
InChIInChI=1S/C47H36N4O/c1-2-52-30-36-35-29-48-47(36)46(34-21-13-6-14-22-34)42-28-27-41(51-42)45(33-19-11-5-12-20-33)40-26-25-39(50-40)44(32-17-9-4-10-18-32)38-24-23-37(49-38)43(35)31-15-7-3-8-16-31/h3-29,36,50H,2,30H2,1H3/b43-35-,43-37-,44-38-,44-39-,45-40-,45-41-,46-42-,47-46+
InChIKeyGTXOQAGWMVUPKU-JYLUFDQCSA-N
XLogP8.26
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The IUPAC name of 24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (CID 135437241) is 24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.
What is the SMILES notation for 24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The canonical SMILES for 24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is CCOCC1C2=CN=C1/C(c1ccccc1)=C1/C=CC(=N1)/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)C1=N/C(=C\2c2ccccc2)C=C1.
What is the InChIKey of 24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The InChIKey is GTXOQAGWMVUPKU-JYLUFDQCSA-N. The full InChI is InChI=1S/C47H36N4O/c1-2-52-30-36-35-29-48-47(36)46(34-21-13-6-14-22-34)42-28-27-41(51-42)45(33-19-11-5-12-20-33)40-26-25-39(50-40)44(32-17-9-4-10-18-32)38-24-23-37(49-38)43(35)31-15-7-3-8-16-31/h3-29,36,50H,2,30H2,1H3/b43-35-,43-37-,44-38-,44-39-,45-40-,45-41-,46-42-,47-46+.
What are the key properties of 24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene has a molecular weight of 672.83 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(ethoxymethyl)-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is sourced from PubChem (CID 135437241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).