14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene

C29H26N2 — CID 143249363

IUPAC14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene
SMILESCCC12CC1(C)c1ccccc1N1c3cc4ccccc4cc3N(c3ccccc3)C12
InChIInChI=1S/C29H26N2/c1-3-29-19-28(29,2)23-15-9-10-16-24(23)31-26-18-21-12-8-7-11-20(21)17-25(26)30(27(29)31)22-13-5-4-6-14-22/h4-18,27H,3,19H2,1-2H3
InChIKeyCDVAQZCJKPKMJX-UHFFFAOYSA-N
MW402.54 g/mol
LogP7.53
Rot. Bonds2

About 14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene

14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene (PubChem CID 143249363) has the molecular formula C29H26N2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene.

Molecular Properties

Compound Name14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene
PubChem CID143249363
Molecular FormulaC29H26N2
Molecular Weight402.54 g/mol
Exact Mass402.21
IUPAC Name14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene
SMILESCCC12CC1(C)c1ccccc1N1c3cc4ccccc4cc3N(c3ccccc3)C12
InChIInChI=1S/C29H26N2/c1-3-29-19-28(29,2)23-15-9-10-16-24(23)31-26-18-21-12-8-7-11-20(21)17-25(26)30(27(29)31)22-13-5-4-6-14-22/h4-18,27H,3,19H2,1-2H3
InChIKeyCDVAQZCJKPKMJX-UHFFFAOYSA-N
XLogP7.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene?
The IUPAC name of 14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene (CID 143249363) is 14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene.
What is the SMILES notation for 14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene?
The canonical SMILES for 14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene is CCC12CC1(C)c1ccccc1N1c3cc4ccccc4cc3N(c3ccccc3)C12.
What is the InChIKey of 14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene?
The InChIKey is CDVAQZCJKPKMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2/c1-3-29-19-28(29,2)23-15-9-10-16-24(23)31-26-18-21-12-8-7-11-20(21)17-25(26)30(27(29)31)22-13-5-4-6-14-22/h4-18,27H,3,19H2,1-2H3.
What are the key properties of 14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene?
14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene has a molecular weight of 402.54 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-16-methyl-12-phenyl-1,12-diazahexacyclo[11.9.0.02,11.04,9.014,16.017,22]docosa-2,4,6,8,10,17,19,21-octaene is sourced from PubChem (CID 143249363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).