2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline

C44H26N2O — CID 164834871

IUPAC2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline
SMILESc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2cc3c4ccc(-c5ccc6ccccc6c5)cc4oc3c3ccccc23)c1
InChIInChI=1S/C44H26N2O/c1-2-8-30-23-31(17-14-27(30)7-1)32-18-20-36-39-26-38(35-12-3-4-13-37(35)44(39)47-41(36)25-32)33-9-5-10-34(24-33)40-21-19-29-16-15-28-11-6-22-45-42(28)43(29)46-40/h1-26H
InChIKeyPKABTXAHSKGBCS-UHFFFAOYSA-N
MW598.71 g/mol
LogP11.99
Rot. Bonds3

About 2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline

2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline (PubChem CID 164834871) has the molecular formula C44H26N2O and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline
PubChem CID164834871
Molecular FormulaC44H26N2O
Molecular Weight598.71 g/mol
Exact Mass598.20
IUPAC Name2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline
SMILESc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2cc3c4ccc(-c5ccc6ccccc6c5)cc4oc3c3ccccc23)c1
InChIInChI=1S/C44H26N2O/c1-2-8-30-23-31(17-14-27(30)7-1)32-18-20-36-39-26-38(35-12-3-4-13-37(35)44(39)47-41(36)25-32)33-9-5-10-34(24-33)40-21-19-29-16-15-28-11-6-22-45-42(28)43(29)46-40/h1-26H
InChIKeyPKABTXAHSKGBCS-UHFFFAOYSA-N
XLogP11.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-9-yl]-2,6-diphenylpyrimidine
CID 169048858
4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 146850618
2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 118503436
2-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-1,10-phenanthroline
CID 171732224
9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 90433768
6-naphthalen-2-yl-8-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665702
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250
2-naphthalen-2-yl-9-[3-[3-(9-naphthalen-2-yl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 59010493
2-(3-dibenzofuran-4-yl-5-pyridin-3-ylphenyl)-1,10-phenanthroline
CID 155235089
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952
2,4-diphenyl-6-[3-(5-phenylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]pyrimidine
CID 164835302
2-naphthalen-2-yl-4-(6-phenylnaphthalen-2-yl)-6-(9-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-1,3,5-triazine
CID 167143642

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline (CID 164834871) is 2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline is c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2cc3c4ccc(-c5ccc6ccccc6c5)cc4oc3c3ccccc23)c1.
What is the InChIKey of 2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline?
The InChIKey is PKABTXAHSKGBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O/c1-2-8-30-23-31(17-14-27(30)7-1)32-18-20-36-39-26-38(35-12-3-4-13-37(35)44(39)47-41(36)25-32)33-9-5-10-34(24-33)40-21-19-29-16-15-28-11-6-22-45-42(28)43(29)46-40/h1-26H.
What are the key properties of 2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline?
2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline has a molecular weight of 598.71 g/mol, XLogP of 11.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 164834871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).