4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene

C38H22N2O — CID 118330989

IUPAC4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4ccc5cc6c7ccccc7c7ccccc7n6c5c43)cc12
InChIInChI=1S/C38H22N2O/c1-2-11-27-25(9-1)26-10-3-7-15-33(26)40-34(27)21-23-17-19-30-28-12-4-6-14-32(28)39(38(30)37(23)40)24-18-20-36-31(22-24)29-13-5-8-16-35(29)41-36/h1-22H
InChIKeyLOAFEGTYLXWYJI-UHFFFAOYSA-N
MW522.61 g/mol
LogP10.40
Rot. Bonds1

About 4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene

4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene (PubChem CID 118330989) has the molecular formula C38H22N2O and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene
PubChem CID118330989
Molecular FormulaC38H22N2O
Molecular Weight522.61 g/mol
Exact Mass522.17
IUPAC Name4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4ccc5cc6c7ccccc7c7ccccc7n6c5c43)cc12
InChIInChI=1S/C38H22N2O/c1-2-11-27-25(9-1)26-10-3-7-15-33(26)40-34(27)21-23-17-19-30-28-12-4-6-14-32(28)39(38(30)37(23)40)24-18-20-36-31(22-24)29-13-5-8-16-35(29)41-36/h1-22H
InChIKeyLOAFEGTYLXWYJI-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'}

Analyze 4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

12,18-di(dibenzofuran-2-yl)-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121286461
12-dibenzofuran-2-yl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 139497007
5,19-di(dibenzofuran-2-yl)-2,16-dioxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
CID 126570187
12-dibenzofuran-2-yl-5-naphthalen-2-ylindolo[3,2-c]carbazole
CID 167030159
11-dibenzofuran-2-yl-12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazole
CID 118479991
11-dibenzofuran-3-yl-1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene
CID 122594983
11-dibenzofuran-2-yl-12-(1,3,5-triazin-2-yl)indolo[2,3-a]carbazole
CID 118501894
12-[6,10-bis([1]benzofuro[2,3-a]carbazol-12-yl)triphenylen-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 122548582
8-(11-phenylindolo[2,3-a]carbazol-12-yl)benzo[c]chromen-6-one
CID 121242427
3-dibenzofuran-3-yl-15-phenyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 122465434
11,24-di(carbazol-9-yl)-8-oxa-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaene
CID 177285210
12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 170268456

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene (CID 118330989) is 4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene is c1ccc2c(c1)oc1ccc(-n3c4ccccc4c4ccc5cc6c7ccccc7c7ccccc7n6c5c43)cc12.
What is the InChIKey of 4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene?
The InChIKey is LOAFEGTYLXWYJI-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(27)21-23-17-19-30-28-12-4-6-14-32(28)39(38(30)37(23)40)24-18-20-36-31(22-24)29-13-5-8-16-35(29)41-36/h1-22H.
What are the key properties of 4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene?
4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-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 4-dibenzofuran-2-yl-1,4-diazaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-2(14),3(11),5,7,9,12,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118330989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).