3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene

C34H34N2 — CID 122492451

IUPAC3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene
SMILESc1cc(C2CCCCC2)c(-c2nc3c4c5c(cccc5c5ccccc5n24)C3)c(C2CCCCC2)c1
InChIInChI=1S/C34H34N2/c1-3-11-22(12-4-1)25-17-10-18-26(23-13-5-2-6-14-23)32(25)34-35-29-21-24-15-9-19-28-27-16-7-8-20-30(27)36(34)33(29)31(24)28/h7-10,15-20,22-23H,1-6,11-14,21H2
InChIKeyNGGFDMZUBLEEHJ-UHFFFAOYSA-N
MW470.66 g/mol
LogP9.31
Rot. Bonds3

About 3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene

3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene (PubChem CID 122492451) has the molecular formula C34H34N2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene
PubChem CID122492451
Molecular FormulaC34H34N2
Molecular Weight470.66 g/mol
Exact Mass470.27
IUPAC Name3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene
SMILESc1cc(C2CCCCC2)c(-c2nc3c4c5c(cccc5c5ccccc5n24)C3)c(C2CCCCC2)c1
InChIInChI=1S/C34H34N2/c1-3-11-22(12-4-1)25-17-10-18-26(23-13-5-2-6-14-23)32(25)34-35-29-21-24-15-9-19-28-27-16-7-8-20-30(27)36(34)33(29)31(24)28/h7-10,15-20,22-23H,1-6,11-14,21H2
InChIKeyNGGFDMZUBLEEHJ-UHFFFAOYSA-N
XLogP9.31
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene?
The IUPAC name of 3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene (CID 122492451) is 3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene.
What is the SMILES notation for 3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene?
The canonical SMILES for 3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene is c1cc(C2CCCCC2)c(-c2nc3c4c5c(cccc5c5ccccc5n24)C3)c(C2CCCCC2)c1.
What is the InChIKey of 3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene?
The InChIKey is NGGFDMZUBLEEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2/c1-3-11-22(12-4-1)25-17-10-18-26(23-13-5-2-6-14-23)32(25)34-35-29-21-24-15-9-19-28-27-16-7-8-20-30(27)36(34)33(29)31(24)28/h7-10,15-20,22-23H,1-6,11-14,21H2.
What are the key properties of 3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene?
3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene has a molecular weight of 470.66 g/mol, XLogP of 9.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dicyclohexylphenyl)-2,4-diazapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5,7,9,11,13,15-octaene is sourced from PubChem (CID 122492451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).