23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene

C33H26N2 — CID 140948716

IUPAC23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
SMILESCCc1cccc(CC)c1-c1cn2c3cc4c(ccc5ccccc54)cc3c3ccccc3c2n1
InChIInChI=1S/C33H26N2/c1-3-21-11-9-12-22(4-2)32(21)30-20-35-31-19-28-24(17-16-23-10-5-6-13-25(23)28)18-29(31)26-14-7-8-15-27(26)33(35)34-30/h5-20H,3-4H2,1-2H3
InChIKeyUMUGNVOKGUGKNX-UHFFFAOYSA-N
MW450.59 g/mol
LogP8.74
Rot. Bonds3

About 23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene

23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene (PubChem CID 140948716) has the molecular formula C33H26N2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene.

Molecular Properties

Compound Name23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
PubChem CID140948716
Molecular FormulaC33H26N2
Molecular Weight450.59 g/mol
Exact Mass450.21
IUPAC Name23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
SMILESCCc1cccc(CC)c1-c1cn2c3cc4c(ccc5ccccc54)cc3c3ccccc3c2n1
InChIInChI=1S/C33H26N2/c1-3-21-11-9-12-22(4-2)32(21)30-20-35-31-19-28-24(17-16-23-10-5-6-13-25(23)28)18-29(31)26-14-7-8-15-27(26)33(35)34-30/h5-20H,3-4H2,1-2H3
InChIKeyUMUGNVOKGUGKNX-UHFFFAOYSA-N
XLogP8.74
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene with MolForge

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Related Compounds

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CID 140949020
19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene
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octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
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Frequently Asked Questions

What is the IUPAC name of 23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?
The IUPAC name of 23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene (CID 140948716) is 23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene.
What is the SMILES notation for 23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?
The canonical SMILES for 23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene is CCc1cccc(CC)c1-c1cn2c3cc4c(ccc5ccccc54)cc3c3ccccc3c2n1.
What is the InChIKey of 23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?
The InChIKey is UMUGNVOKGUGKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2/c1-3-21-11-9-12-22(4-2)32(21)30-20-35-31-19-28-24(17-16-23-10-5-6-13-25(23)28)18-29(31)26-14-7-8-15-27(26)33(35)34-30/h5-20H,3-4H2,1-2H3.
What are the key properties of 23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?
23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene has a molecular weight of 450.59 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene is sourced from PubChem (CID 140948716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).