10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene

C38H22N2O — CID 118331176

IUPAC10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4c3ccc3cc5c6ccccc6c6ccccc6n5c34)cc12
InChIInChI=1S/C38H22N2O/c1-2-11-27-25(9-1)26-10-3-6-14-31(26)40-34(27)21-23-17-19-33-37(38(23)40)29-13-4-7-15-32(29)39(33)24-18-20-36-30(22-24)28-12-5-8-16-35(28)41-36/h1-22H
InChIKeyXFFHZYXKEIQDOR-UHFFFAOYSA-N
MW522.61 g/mol
LogP10.40
Rot. Bonds1

About 10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene

10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331176) has the molecular formula C38H22N2O and a molecular weight of 522.61 g/mol. Its IUPAC name is 10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene
PubChem CID118331176
Molecular FormulaC38H22N2O
Molecular Weight522.61 g/mol
Exact Mass522.17
IUPAC Name10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4c3ccc3cc5c6ccccc6c6ccccc6n5c34)cc12
InChIInChI=1S/C38H22N2O/c1-2-11-27-25(9-1)26-10-3-6-14-31(26)40-34(27)21-23-17-19-33-37(38(23)40)29-13-4-7-15-32(29)39(33)24-18-20-36-30(22-24)28-12-5-8-16-35(28)41-36/h1-22H
InChIKeyXFFHZYXKEIQDOR-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 10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene (CID 118331176) is 10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene is c1ccc2c(c1)oc1ccc(-n3c4ccccc4c4c3ccc3cc5c6ccccc6c6ccccc6n5c34)cc12.
What is the InChIKey of 10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene?
The InChIKey is XFFHZYXKEIQDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O/c1-2-11-27-25(9-1)26-10-3-6-14-31(26)40-34(27)21-23-17-19-33-37(38(23)40)29-13-4-7-15-32(29)39(33)24-18-20-36-30(22-24)28-12-5-8-16-35(28)41-36/h1-22H.
What are the key properties of 10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene?
10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-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 10-dibenzofuran-2-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).