21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene

C19H12ClN5 — CID 118546660

IUPAC21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene
SMILESClc1cc2nc(n1)-c1ccccc1-n1cc(nn1)-c1ccccc1C2
InChIInChI=1S/C19H12ClN5/c20-18-10-13-9-12-5-1-2-6-14(12)16-11-25(24-23-16)17-8-4-3-7-15(17)19(21-13)22-18/h1-8,10-11H,9H2
InChIKeyPLPFUIYAAQMGFK-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.95
Rot. Bonds

About 21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene

21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene (PubChem CID 118546660) has the molecular formula C19H12ClN5 and a molecular weight of 345.79 g/mol. Its IUPAC name is 21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene.

Molecular Properties

Compound Name21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene
PubChem CID118546660
Molecular FormulaC19H12ClN5
Molecular Weight345.79 g/mol
Exact Mass345.08
IUPAC Name21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene
SMILESClc1cc2nc(n1)-c1ccccc1-n1cc(nn1)-c1ccccc1C2
InChIInChI=1S/C19H12ClN5/c20-18-10-13-9-12-5-1-2-6-14(12)16-11-25(24-23-16)17-8-4-3-7-15(17)19(21-13)22-18/h1-8,10-11H,9H2
InChIKeyPLPFUIYAAQMGFK-UHFFFAOYSA-N
XLogP3.95
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene?
The IUPAC name of 21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene (CID 118546660) is 21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene.
What is the SMILES notation for 21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene?
The canonical SMILES for 21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene is Clc1cc2nc(n1)-c1ccccc1-n1cc(nn1)-c1ccccc1C2.
What is the InChIKey of 21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene?
The InChIKey is PLPFUIYAAQMGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5/c20-18-10-13-9-12-5-1-2-6-14(12)16-11-25(24-23-16)17-8-4-3-7-15(17)19(21-13)22-18/h1-8,10-11H,9H2.
What are the key properties of 21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene?
21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene has a molecular weight of 345.79 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-chloro-8,9,10,22,23-pentazapentacyclo[17.3.1.18,11.02,7.012,17]tetracosa-1(23),2,4,6,9,11(24),12,14,16,19,21-undecaene is sourced from PubChem (CID 118546660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).