16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

About 16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (PubChem CID 154646956) has the molecular formula C57H34N4O and a molecular weight of 790.93 g/mol. Its IUPAC name is 16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

Molecular Properties

Compound Name	16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
PubChem CID	154646956
Molecular Formula	C57H34N4O
Molecular Weight	790.93 g/mol
Exact Mass	790.27
IUPAC Name	16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
SMILES	c1ccc(-n2c3cc(-c4ccc5oc6ccccc6c5c4)ccc3n3c4c5ccccc5n(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4nc23)cc1
InChI	InChI=1S/C57H34N4O/c1-2-14-39(15-3-1)60-52-34-38(37-27-30-54-49(33-37)46-21-9-11-24-53(46)62-54)26-29-51(52)61-55-47-22-8-10-23-50(47)59(56(55)58-57(60)61)40-16-12-13-35(31-40)36-25-28-45-43-19-5-4-17-41(43)42-18-6-7-20-44(42)48(45)32-36/h1-34H
InChIKey	SOAQUIKQZFKUSD-UHFFFAOYSA-N
XLogP	15.07
TPSA	40.30 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.93
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The IUPAC name of 16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (CID 154646956) is 16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

What is the SMILES notation for 16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The canonical SMILES for 16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is c1ccc(-n2c3cc(-c4ccc5oc6ccccc6c5c4)ccc3n3c4c5ccccc5n(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4nc23)cc1.

What is the InChIKey of 16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The InChIKey is SOAQUIKQZFKUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4O/c1-2-14-39(15-3-1)60-52-34-38(37-27-30-54-49(33-37)46-21-9-11-24-53(46)62-54)26-29-51(52)61-55-47-22-8-10-23-50(47)59(56(55)58-57(60)61)40-16-12-13-35(31-40)36-25-28-45-43-19-5-4-17-41(43)42-18-6-7-20-44(42)48(45)32-36/h1-34H.

What are the key properties of 16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene has a molecular weight of 790.93 g/mol, XLogP of 15.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-dibenzofuran-2-yl-13-phenyl-9-(3-triphenylen-2-ylphenyl)-1,9,11,13-tetrazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is sourced from PubChem (CID 154646956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).