19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C22H12ClN3 — CID 71229593

IUPAC19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILESClc1cc2c3ncccc3n3c4ccccc4nc3c2c2ccccc12
InChIInChI=1S/C22H12ClN3/c23-16-12-15-20(14-7-2-1-6-13(14)16)22-25-17-8-3-4-9-18(17)26(22)19-10-5-11-24-21(15)19/h1-12H
InChIKeyZUSZRUSVFSVVGX-UHFFFAOYSA-N
MW353.81 g/mol
LogP6.00
Rot. Bonds

About 19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 71229593) has the molecular formula C22H12ClN3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

Compound Name19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
PubChem CID71229593
Molecular FormulaC22H12ClN3
Molecular Weight353.81 g/mol
Exact Mass353.07
IUPAC Name19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILESClc1cc2c3ncccc3n3c4ccccc4nc3c2c2ccccc12
InChIInChI=1S/C22H12ClN3/c23-16-12-15-20(14-7-2-1-6-13(14)16)22-25-17-8-3-4-9-18(17)26(22)19-10-5-11-24-21(15)19/h1-12H
InChIKeyZUSZRUSVFSVVGX-UHFFFAOYSA-N
XLogP6.00
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.81
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The IUPAC name of 19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 71229593) is 19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.
What is the SMILES notation for 19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The canonical SMILES for 19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is Clc1cc2c3ncccc3n3c4ccccc4nc3c2c2ccccc12.
What is the InChIKey of 19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The InChIKey is ZUSZRUSVFSVVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClN3/c23-16-12-15-20(14-7-2-1-6-13(14)16)22-25-17-8-3-4-9-18(17)26(22)19-10-5-11-24-21(15)19/h1-12H.
What are the key properties of 19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 353.81 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-chloro-3,10,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 71229593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).