3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran

C50H30O — CID 58569881

IUPAC3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
SMILESc1ccc2c(c1)cc(-c1ccc3ccc(-c4ccc5c(c4)oc4cc(-c6cc7ccccc7c7ccccc67)ccc45)cc3c1)c1ccccc12
InChIInChI=1S/C50H30O/c1-3-11-39-34(9-1)27-47(43-15-7-5-13-41(39)43)36-20-18-31-17-19-32(25-38(31)26-36)33-21-23-45-46-24-22-37(30-50(46)51-49(45)29-33)48-28-35-10-2-4-12-40(35)42-14-6-8-16-44(42)48/h1-30H
InChIKeySMFGXGWVULWYSD-UHFFFAOYSA-N
MW646.79 g/mol
LogP14.35
Rot. Bonds3

About 3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran

3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran (PubChem CID 58569881) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran.

Molecular Properties

Compound Name3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
PubChem CID58569881
Molecular FormulaC50H30O
Molecular Weight646.79 g/mol
Exact Mass646.23
IUPAC Name3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
SMILESc1ccc2c(c1)cc(-c1ccc3ccc(-c4ccc5c(c4)oc4cc(-c6cc7ccccc7c7ccccc67)ccc45)cc3c1)c1ccccc12
InChIInChI=1S/C50H30O/c1-3-11-39-34(9-1)27-47(43-15-7-5-13-41(39)43)36-20-18-31-17-19-32(25-38(31)26-36)33-21-23-45-46-24-22-37(30-50(46)51-49(45)29-33)48-28-35-10-2-4-12-40(35)42-14-6-8-16-44(42)48/h1-30H
InChIKeySMFGXGWVULWYSD-UHFFFAOYSA-N
XLogP14.35
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran
CID 58569301
7,19-bis(3-phenanthren-9-ylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 153303292
3,7-bis(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)dibenzofuran
CID 58569636
3-naphthalen-2-yl-7-[6-(4-phenanthren-9-ylnaphthalen-1-yl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[6-(5-phenanthren-9-ylnaphthalen-1-yl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[6-(2-phenanthren-9-ylphenyl)naphthalen-2-yl]dibenzofuran;3-naphthalen-2-yl-7-[7-(2-phenanthren-9-ylphenyl)naphthalen-2-yl]dibenzofuran
CID 161351984
2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 174316229
2-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran
CID 58569083
2-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174316224
3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
CID 58569362
3-naphthalen-2-yldibenzofuran
CID 68932481
3-[4-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran
CID 174107449
2-(6-phenanthren-9-ylnaphthalen-2-yl)-8-phenyldibenzofuran
CID 58569217
9-naphthalen-2-yl-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene;9-naphthalen-2-yl-10-(7-phenanthren-9-ylnaphthalen-2-yl)anthracene
CID 159812962

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran?
The IUPAC name of 3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran (CID 58569881) is 3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran.
What is the SMILES notation for 3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran?
The canonical SMILES for 3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran is c1ccc2c(c1)cc(-c1ccc3ccc(-c4ccc5c(c4)oc4cc(-c6cc7ccccc7c7ccccc67)ccc45)cc3c1)c1ccccc12.
What is the InChIKey of 3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran?
The InChIKey is SMFGXGWVULWYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O/c1-3-11-39-34(9-1)27-47(43-15-7-5-13-41(39)43)36-20-18-31-17-19-32(25-38(31)26-36)33-21-23-45-46-24-22-37(30-50(46)51-49(45)29-33)48-28-35-10-2-4-12-40(35)42-14-6-8-16-44(42)48/h1-30H.
What are the key properties of 3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran?
3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran has a molecular weight of 646.79 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran is sourced from PubChem (CID 58569881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).