3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine

C45H27NO — CID 88857595

IUPAC3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5cc6oc7ccccc7c6cn5)ccc34)ccc2c1
InChIInChI=1S/C45H27NO/c1-3-11-30-23-33(19-17-28(30)9-1)44-36-14-5-6-15-37(36)45(34-20-18-29-10-2-4-12-31(29)24-34)39-25-32(21-22-38(39)44)41-26-43-40(27-46-41)35-13-7-8-16-42(35)47-43/h1-27H
InChIKeyAMPOODUGHPHHEB-UHFFFAOYSA-N
MW597.72 g/mol
LogP12.59
Rot. Bonds3

About 3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine

3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 88857595) has the molecular formula C45H27NO and a molecular weight of 597.72 g/mol. Its IUPAC name is 3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine
PubChem CID88857595
Molecular FormulaC45H27NO
Molecular Weight597.72 g/mol
Exact Mass597.21
IUPAC Name3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5cc6oc7ccccc7c6cn5)ccc34)ccc2c1
InChIInChI=1S/C45H27NO/c1-3-11-30-23-33(19-17-28(30)9-1)44-36-14-5-6-15-37(36)45(34-20-18-29-10-2-4-12-31(29)24-34)39-25-32(21-22-38(39)44)41-26-43-40(27-46-41)35-13-7-8-16-42(35)47-43/h1-27H
InChIKeyAMPOODUGHPHHEB-UHFFFAOYSA-N
XLogP12.59
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine (CID 88857595) is 3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine is c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5cc6oc7ccccc7c6cn5)ccc34)ccc2c1.
What is the InChIKey of 3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine?
The InChIKey is AMPOODUGHPHHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NO/c1-3-11-30-23-33(19-17-28(30)9-1)44-36-14-5-6-15-37(36)45(34-20-18-29-10-2-4-12-31(29)24-34)39-25-32(21-22-38(39)44)41-26-43-40(27-46-41)35-13-7-8-16-42(35)47-43/h1-27H.
What are the key properties of 3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine?
3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine has a molecular weight of 597.72 g/mol, XLogP of 12.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 88857595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).