5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene

C38H22N2O — CID 118330764

IUPAC5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4cc5cc6c7ccccc7c7ccccc7n6c5cc43)cc12
InChIInChI=1S/C38H22N2O/c1-2-11-27-25(9-1)26-10-3-7-15-33(26)40-34-22-36-30(19-23(34)20-35(27)40)28-12-4-6-14-32(28)39(36)24-17-18-38-31(21-24)29-13-5-8-16-37(29)41-38/h1-22H
InChIKeyULGOLPSVYXNNBE-UHFFFAOYSA-N
MW522.61 g/mol
LogP10.40
Rot. Bonds1

About 5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene

5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene (PubChem CID 118330764) has the molecular formula C38H22N2O and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene
PubChem CID118330764
Molecular FormulaC38H22N2O
Molecular Weight522.61 g/mol
Exact Mass522.17
IUPAC Name5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4cc5cc6c7ccccc7c7ccccc7n6c5cc43)cc12
InChIInChI=1S/C38H22N2O/c1-2-11-27-25(9-1)26-10-3-7-15-33(26)40-34-22-36-30(19-23(34)20-35(27)40)28-12-4-6-14-32(28)39(36)24-17-18-38-31(21-24)29-13-5-8-16-37(29)41-38/h1-22H
InChIKeyULGOLPSVYXNNBE-UHFFFAOYSA-N
XLogP10.40
TPSA22.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene (CID 118330764) is 5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene is c1ccc2c(c1)oc1ccc(-n3c4ccccc4c4cc5cc6c7ccccc7c7ccccc7n6c5cc43)cc12.
What is the InChIKey of 5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene?
The InChIKey is ULGOLPSVYXNNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O/c1-2-11-27-25(9-1)26-10-3-7-15-33(26)40-34-22-36-30(19-23(34)20-35(27)40)28-12-4-6-14-32(28)39(36)24-17-18-38-31(21-24)29-13-5-8-16-37(29)41-38/h1-22H.
What are the key properties of 5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene?
5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene has a molecular weight of 522.61 g/mol, XLogP of 10.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzofuran-2-yl-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118330764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).