12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

C38H22N2O — CID 118331064

IUPAC12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4ccc5c(cc6c7ccccc7c7ccccc7n65)c43)cc12
InChIInChI=1S/C38H22N2O/c1-2-11-26-24(9-1)25-10-3-7-15-33(25)40-34-19-18-29-27-12-4-6-14-32(27)39(38(29)31(34)22-35(26)40)23-17-20-37-30(21-23)28-13-5-8-16-36(28)41-37/h1-22H
InChIKeyDPCNJWSBKYMHQS-UHFFFAOYSA-N
MW522.61 g/mol
LogP10.40
Rot. Bonds1

About 12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331064) has the molecular formula C38H22N2O and a molecular weight of 522.61 g/mol. Its IUPAC name is 12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
PubChem CID118331064
Molecular FormulaC38H22N2O
Molecular Weight522.61 g/mol
Exact Mass522.17
IUPAC Name12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4ccc5c(cc6c7ccccc7c7ccccc7n65)c43)cc12
InChIInChI=1S/C38H22N2O/c1-2-11-26-24(9-1)25-10-3-7-15-33(25)40-34-19-18-29-27-12-4-6-14-32(27)39(38(29)31(34)22-35(26)40)23-17-20-37-30(21-23)28-13-5-8-16-36(28)41-37/h1-22H
InChIKeyDPCNJWSBKYMHQS-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 12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (CID 118331064) is 12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is c1ccc2c(c1)oc1ccc(-n3c4ccccc4c4ccc5c(cc6c7ccccc7c7ccccc7n65)c43)cc12.
What is the InChIKey of 12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?
The InChIKey is DPCNJWSBKYMHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O/c1-2-11-26-24(9-1)25-10-3-7-15-33(25)40-34-19-18-29-27-12-4-6-14-32(27)39(38(29)31(34)22-35(26)40)23-17-20-37-30(21-23)28-13-5-8-16-36(28)41-37/h1-22H.
What are the key properties of 12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?
12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-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 12-dibenzofuran-2-yl-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).