1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene

C12H12N12 — CID 139051177

IUPAC1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene
SMILESc1c2nnn1Cc1cn(nn1)Cc1cn(nn1)Cc1cn(nn1)C2
InChIInChI=1S/C12H12N12/c1-9-5-22-3-11(15-18-22)7-24-4-12(16-20-24)8-23-2-10(14-19-23)6-21(1)17-13-9/h1-4H,5-8H2
InChIKeyASPIRBFCMFZRMU-UHFFFAOYSA-N
MW324.31 g/mol
LogP-1.44
Rot. Bonds

About 1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene

1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene (PubChem CID 139051177) has the molecular formula C12H12N12 and a molecular weight of 324.31 g/mol. Its IUPAC name is 1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene.

Molecular Properties

Compound Name1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene
PubChem CID139051177
Molecular FormulaC12H12N12
Molecular Weight324.31 g/mol
Exact Mass324.13
IUPAC Name1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene
SMILESc1c2nnn1Cc1cn(nn1)Cc1cn(nn1)Cc1cn(nn1)C2
InChIInChI=1S/C12H12N12/c1-9-5-22-3-11(15-18-22)7-24-4-12(16-20-24)8-23-2-10(14-19-23)6-21(1)17-13-9/h1-4H,5-8H2
InChIKeyASPIRBFCMFZRMU-UHFFFAOYSA-N
XLogP-1.44
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.31
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene?
The IUPAC name of 1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene (CID 139051177) is 1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene.
What is the SMILES notation for 1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene?
The canonical SMILES for 1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene is c1c2nnn1Cc1cn(nn1)Cc1cn(nn1)Cc1cn(nn1)C2.
What is the InChIKey of 1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene?
The InChIKey is ASPIRBFCMFZRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N12/c1-9-5-22-3-11(15-18-22)7-24-4-12(16-20-24)8-23-2-10(14-19-23)6-21(1)17-13-9/h1-4H,5-8H2.
What are the key properties of 1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene?
1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene has a molecular weight of 324.31 g/mol, XLogP of -1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,9,10,11,14,15,16,19,20-dodecazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3(24),4,8(23),9,13(22),14,18(21),19-octaene is sourced from PubChem (CID 139051177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).