9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C25H22N2 — CID 118440326

IUPAC9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc2c(c1)nc1c3ccccc3c3c(C4CCCCC4)cccc3n21
InChIInChI=1S/C25H22N2/c1-2-9-17(10-3-1)18-13-8-16-23-24(18)19-11-4-5-12-20(19)25-26-21-14-6-7-15-22(21)27(23)25/h4-8,11-17H,1-3,9-10H2
InChIKeyUFERRYUIZVISPE-UHFFFAOYSA-N
MW350.47 g/mol
LogP6.84
Rot. Bonds1

About 9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 118440326) has the molecular formula C25H22N2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
PubChem CID118440326
Molecular FormulaC25H22N2
Molecular Weight350.47 g/mol
Exact Mass350.18
IUPAC Name9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc2c(c1)nc1c3ccccc3c3c(C4CCCCC4)cccc3n21
InChIInChI=1S/C25H22N2/c1-2-9-17(10-3-1)18-13-8-16-23-24(18)19-11-4-5-12-20(19)25-26-21-14-6-7-15-22(21)27(23)25/h4-8,11-17H,1-3,9-10H2
InChIKeyUFERRYUIZVISPE-UHFFFAOYSA-N
XLogP6.84
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 118440326) is 9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is c1ccc2c(c1)nc1c3ccccc3c3c(C4CCCCC4)cccc3n21.
What is the InChIKey of 9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is UFERRYUIZVISPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2/c1-2-9-17(10-3-1)18-13-8-16-23-24(18)19-11-4-5-12-20(19)25-26-21-14-6-7-15-22(21)27(23)25/h4-8,11-17H,1-3,9-10H2.
What are the key properties of 9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 350.47 g/mol, XLogP of 6.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 118440326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).