2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C18H10N4 — CID 12589043

IUPAC2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESc1ccc2c(c1)ncc1nc3c(cnc4ccccc43)nc12
InChIInChI=1S/C18H10N4/c1-3-7-13-11(5-1)17-15(9-19-13)22-18-12-6-2-4-8-14(12)20-10-16(18)21-17/h1-10H
InChIKeyOKRUDDRTMMCNRI-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.88
Rot. Bonds

About 2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 12589043) has the molecular formula C18H10N4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID12589043
Molecular FormulaC18H10N4
Molecular Weight282.31 g/mol
Exact Mass282.09
IUPAC Name2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESc1ccc2c(c1)ncc1nc3c(cnc4ccccc43)nc12
InChIInChI=1S/C18H10N4/c1-3-7-13-11(5-1)17-15(9-19-13)22-18-12-6-2-4-8-14(12)20-10-16(18)21-17/h1-10H
InChIKeyOKRUDDRTMMCNRI-UHFFFAOYSA-N
XLogP3.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 12589043) is 2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1ccc2c(c1)ncc1nc3c(cnc4ccccc43)nc12.
What is the InChIKey of 2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is OKRUDDRTMMCNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4/c1-3-7-13-11(5-1)17-15(9-19-13)22-18-12-6-2-4-8-14(12)20-10-16(18)21-17/h1-10H.
What are the key properties of 2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 282.31 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 12589043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).