5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C41H28N4O — CID 162778165

IUPAC5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCC1(C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2-c2nc(-c3ccccc3)c(-c3cccc4oc5ccccc5c34)nc21
InChIInChI=1S/C41H28N4O/c1-41(2)39-37(42-33(25-15-6-3-7-16-25)34(44-39)26-17-8-4-9-18-26)38-40(41)45-36(35(43-38)27-19-10-5-11-20-27)29-22-14-24-31-32(29)28-21-12-13-23-30(28)46-31/h3-24H,1-2H3
InChIKeyBBNITFITINTCKQ-UHFFFAOYSA-N
MW592.70 g/mol
LogP10.14
Rot. Bonds4

About 5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 162778165) has the molecular formula C41H28N4O and a molecular weight of 592.70 g/mol. Its IUPAC name is 5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID162778165
Molecular FormulaC41H28N4O
Molecular Weight592.70 g/mol
Exact Mass592.23
IUPAC Name5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCC1(C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2-c2nc(-c3ccccc3)c(-c3cccc4oc5ccccc5c34)nc21
InChIInChI=1S/C41H28N4O/c1-41(2)39-37(42-33(25-15-6-3-7-16-25)34(44-39)26-17-8-4-9-18-26)38-40(41)45-36(35(43-38)27-19-10-5-11-20-27)29-22-14-24-31-32(29)28-21-12-13-23-30(28)46-31/h3-24H,1-2H3
InChIKeyBBNITFITINTCKQ-UHFFFAOYSA-N
XLogP10.14
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Related Compounds

4-[4-[4-(3-dibenzofuran-1-yl-5,6-diphenylpyrazin-2-yl)phenyl]phenyl]benzonitrile
CID 156509423
2-dibenzofuran-1-yl-5-[4-(3-dimethylphosphorylphenyl)phenyl]-3,6-diphenylpyrazine
CID 156509455
2-(4-dibenzofuran-1-ylnaphthalen-1-yl)-3-phenylquinoxaline;2-(4-dibenzofuran-1-ylphenyl)-3-(9,9-dimethylfluoren-2-yl)quinoxaline;2-(4-dibenzofuran-1-ylphenyl)-3-(4-phenylphenyl)quinoxaline;2-dibenzofuran-1-yl-3-(4-phenylphenyl)quinoxaline
CID 158835789
1-(3-dibenzofuran-1-ylphenyl)dibenzofuran
CID 170213719
5-dibenzofuran-1-yl-4,6-diphenyltriazine
CID 175810934
1-[3-[3-[3-(3-dibenzofuran-1-ylphenyl)phenyl]phenyl]phenyl]dibenzofuran
CID 90265769
4-dibenzofuran-1-yl-5-phenyl-3,6,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 163388308
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102
2-(2-dibenzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118507613
2,3-bis(4-dibenzofuran-1-ylphenyl)quinoxaline;2-dibenzofuran-1-yl-3-(4-phenylnaphthalen-1-yl)quinoxaline;2-(4-dibenzofuran-1-ylphenyl)-3-phenylpyrido[3,4-b]pyrazine;2,3-di(dibenzofuran-1-yl)quinoxaline
CID 161432167
2-(3-dibenzofuran-1-ylphenyl)-4-[4-(3-dibenzofuran-1-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 139303458
2-(6-dibenzofuran-1-yl-9,9-dimethylfluoren-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 118507911

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 162778165) is 5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is CC1(C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2-c2nc(-c3ccccc3)c(-c3cccc4oc5ccccc5c34)nc21.
What is the InChIKey of 5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is BBNITFITINTCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N4O/c1-41(2)39-37(42-33(25-15-6-3-7-16-25)34(44-39)26-17-8-4-9-18-26)38-40(41)45-36(35(43-38)27-19-10-5-11-20-27)29-22-14-24-31-32(29)28-21-12-13-23-30(28)46-31/h3-24H,1-2H3.
What are the key properties of 5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 592.70 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzofuran-1-yl-8,8-dimethyl-4,11,12-triphenyl-3,6,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 162778165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).