8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene

C21H14N2 — CID 10085816

IUPAC8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene
SMILESc1cc2c3c(c1)-c1cccc4nc5ccccc5c(c14)N3CC2
InChIInChI=1S/C21H14N2/c1-2-9-17-16(6-1)21-19-14(7-4-10-18(19)22-17)15-8-3-5-13-11-12-23(21)20(13)15/h1-10H,11-12H2
InChIKeyVNAFAKUKJMBXNX-UHFFFAOYSA-N
MW294.36 g/mol
LogP5.06
Rot. Bonds

About 8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene

8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene (PubChem CID 10085816) has the molecular formula C21H14N2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene.

Molecular Properties

Compound Name8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene
PubChem CID10085816
Molecular FormulaC21H14N2
Molecular Weight294.36 g/mol
Exact Mass294.12
IUPAC Name8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene
SMILESc1cc2c3c(c1)-c1cccc4nc5ccccc5c(c14)N3CC2
InChIInChI=1S/C21H14N2/c1-2-9-17-16(6-1)21-19-14(7-4-10-18(19)22-17)15-8-3-5-13-11-12-23(21)20(13)15/h1-10H,11-12H2
InChIKeyVNAFAKUKJMBXNX-UHFFFAOYSA-N
XLogP5.06
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene?
The IUPAC name of 8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene (CID 10085816) is 8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene.
What is the SMILES notation for 8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene?
The canonical SMILES for 8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene is c1cc2c3c(c1)-c1cccc4nc5ccccc5c(c14)N3CC2.
What is the InChIKey of 8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene?
The InChIKey is VNAFAKUKJMBXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2/c1-2-9-17-16(6-1)21-19-14(7-4-10-18(19)22-17)15-8-3-5-13-11-12-23(21)20(13)15/h1-10H,11-12H2.
What are the key properties of 8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene?
8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene has a molecular weight of 294.36 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-diazahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-1(22),2,4,6,8,10,12,14,16,18(23)-decaene is sourced from PubChem (CID 10085816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).