1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene

C34H60N2 — CID 177496449

IUPAC1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
SMILESc1cc2ccc1N1CCCCCCCCCCCCCCN2CCCCCCCCCCCCCC1
InChIInChI=1S/C34H60N2/c1-2-6-10-14-18-22-30-36-32-24-20-16-12-8-4-3-7-11-15-19-23-31-35(29-21-17-13-9-5-1)33-25-27-34(36)28-26-33/h25-28H,1-24,29-32H2
InChIKeyJZXDPVATIRSBRH-UHFFFAOYSA-N
MW496.87 g/mol
LogP10.69
Rot. Bonds

About 1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene

1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene (PubChem CID 177496449) has the molecular formula C34H60N2 and a molecular weight of 496.87 g/mol. Its IUPAC name is 1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene.

Molecular Properties

Compound Name1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
PubChem CID177496449
Molecular FormulaC34H60N2
Molecular Weight496.87 g/mol
Exact Mass496.48
IUPAC Name1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
SMILESc1cc2ccc1N1CCCCCCCCCCCCCCN2CCCCCCCCCCCCCC1
InChIInChI=1S/C34H60N2/c1-2-6-10-14-18-22-30-36-32-24-20-16-12-8-4-3-7-11-15-19-23-31-35(29-21-17-13-9-5-1)33-25-27-34(36)28-26-33/h25-28H,1-24,29-32H2
InChIKeyJZXDPVATIRSBRH-UHFFFAOYSA-N
XLogP10.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.87
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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1-(4-piperidin-1-ylphenyl)piperidin-4-ol
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4-piperidin-1-ylpyridin-1-ium
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1-(4-methoxyphenyl)piperidine
CID 10130315
4-(4-piperidin-1-ylphenyl)aniline
CID 45277459
1-[4-(azepan-1-yl)phenyl]ethanamine
CID 43188750
1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
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CID 44754903

Frequently Asked Questions

What is the IUPAC name of 1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene?
The IUPAC name of 1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene (CID 177496449) is 1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene.
What is the SMILES notation for 1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene?
The canonical SMILES for 1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene is c1cc2ccc1N1CCCCCCCCCCCCCCN2CCCCCCCCCCCCCC1.
What is the InChIKey of 1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene?
The InChIKey is JZXDPVATIRSBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2/c1-2-6-10-14-18-22-30-36-32-24-20-16-12-8-4-3-7-11-15-19-23-31-35(29-21-17-13-9-5-1)33-25-27-34(36)28-26-33/h25-28H,1-24,29-32H2.
What are the key properties of 1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene?
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene has a molecular weight of 496.87 g/mol, XLogP of 10.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene is sourced from PubChem (CID 177496449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).