3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

C34H39N — CID 59621692

IUPAC3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESCCCCCCCCCCCCCc1cccc(-c2cc3c4c(cccc4n2)-c2ccccc2-3)c1
InChIInChI=1S/C34H39N/c1-2-3-4-5-6-7-8-9-10-11-12-17-26-18-15-19-27(24-26)33-25-31-29-21-14-13-20-28(29)30-22-16-23-32(35-33)34(30)31/h13-16,18-25H,2-12,17H2,1H3
InChIKeyQWEKYXBPYNBAIS-UHFFFAOYSA-N
MW461.69 g/mol
LogP10.40
Rot. Bonds13

About 3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (PubChem CID 59621692) has the molecular formula C34H39N and a molecular weight of 461.69 g/mol. Its IUPAC name is 3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.

Molecular Properties

Compound Name3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
PubChem CID59621692
Molecular FormulaC34H39N
Molecular Weight461.69 g/mol
Exact Mass461.31
IUPAC Name3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESCCCCCCCCCCCCCc1cccc(-c2cc3c4c(cccc4n2)-c2ccccc2-3)c1
InChIInChI=1S/C34H39N/c1-2-3-4-5-6-7-8-9-10-11-12-17-26-18-15-19-27(24-26)33-25-31-29-21-14-13-20-28(29)30-22-16-23-32(35-33)34(30)31/h13-16,18-25H,2-12,17H2,1H3
InChIKeyQWEKYXBPYNBAIS-UHFFFAOYSA-N
XLogP10.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The IUPAC name of 3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (CID 59621692) is 3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.
What is the SMILES notation for 3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The canonical SMILES for 3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is CCCCCCCCCCCCCc1cccc(-c2cc3c4c(cccc4n2)-c2ccccc2-3)c1.
What is the InChIKey of 3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The InChIKey is QWEKYXBPYNBAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N/c1-2-3-4-5-6-7-8-9-10-11-12-17-26-18-15-19-27(24-26)33-25-31-29-21-14-13-20-28(29)30-22-16-23-32(35-33)34(30)31/h13-16,18-25H,2-12,17H2,1H3.
What are the key properties of 3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene has a molecular weight of 461.69 g/mol, XLogP of 10.40, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is sourced from PubChem (CID 59621692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).