3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline

C50H32N4O — CID 146497843

IUPAC3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline
SMILESC1=CCC2Oc3c(c(-c4cc5ccccc5c5ccccc45)nc4cc(-c5ccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cc5)ccc34)C2=C1
InChIInChI=1S/C50H32N4O/c1-2-12-36-34(11-1)27-41(38-14-4-3-13-37(36)38)49-48-40-15-5-6-18-47(40)55-50(48)39-24-23-33(28-44(39)54-49)31-19-21-32(22-20-31)35-29-45(42-16-7-9-25-51-42)53-46(30-35)43-17-8-10-26-52-43/h1-17,19-30,47H,18H2
InChIKeyOEHDNDUFKBDWBW-UHFFFAOYSA-N
MW704.83 g/mol
LogP12.17
Rot. Bonds5

About 3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline

3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline (PubChem CID 146497843) has the molecular formula C50H32N4O and a molecular weight of 704.83 g/mol. Its IUPAC name is 3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

Compound Name3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline
PubChem CID146497843
Molecular FormulaC50H32N4O
Molecular Weight704.83 g/mol
Exact Mass704.26
IUPAC Name3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline
SMILESC1=CCC2Oc3c(c(-c4cc5ccccc5c5ccccc45)nc4cc(-c5ccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cc5)ccc34)C2=C1
InChIInChI=1S/C50H32N4O/c1-2-12-36-34(11-1)27-41(38-14-4-3-13-37(36)38)49-48-40-15-5-6-18-47(40)55-50(48)39-24-23-33(28-44(39)54-49)31-19-21-32(22-20-31)35-29-45(42-16-7-9-25-51-42)53-46(30-35)43-17-8-10-26-52-43/h1-17,19-30,47H,18H2
InChIKeyOEHDNDUFKBDWBW-UHFFFAOYSA-N
XLogP12.17
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline?
The IUPAC name of 3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline (CID 146497843) is 3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline.
What is the SMILES notation for 3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline?
The canonical SMILES for 3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline is C1=CCC2Oc3c(c(-c4cc5ccccc5c5ccccc45)nc4cc(-c5ccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cc5)ccc34)C2=C1.
What is the InChIKey of 3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline?
The InChIKey is OEHDNDUFKBDWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O/c1-2-12-36-34(11-1)27-41(38-14-4-3-13-37(36)38)49-48-40-15-5-6-18-47(40)55-50(48)39-24-23-33(28-44(39)54-49)31-19-21-32(22-20-31)35-29-45(42-16-7-9-25-51-42)53-46(30-35)43-17-8-10-26-52-43/h1-17,19-30,47H,18H2.
What are the key properties of 3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline?
3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline has a molecular weight of 704.83 g/mol, XLogP of 12.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-10,10a-dihydro-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 146497843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).