2,8-di(chrysen-6-yl)dibenzofuran

C48H28O — CID 87692920

IUPAC2,8-di(chrysen-6-yl)dibenzofuran
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4oc5ccc(-c6cc7c8ccccc8ccc7c7ccccc67)cc5c4c3)cc21
InChIInChI=1S/C48H28O/c1-3-11-33-29(9-1)17-21-39-35-13-5-7-15-37(35)41(27-43(33)39)31-19-23-47-45(25-31)46-26-32(20-24-48(46)49-47)42-28-44-34-12-4-2-10-30(34)18-22-40(44)36-14-6-8-16-38(36)42/h1-28H
InChIKeyZDUKHZCQBZDDGP-UHFFFAOYSA-N
MW620.75 g/mol
LogP13.84
Rot. Bonds2

About 2,8-di(chrysen-6-yl)dibenzofuran

2,8-di(chrysen-6-yl)dibenzofuran (PubChem CID 87692920) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 2,8-di(chrysen-6-yl)dibenzofuran.

Molecular Properties

Compound Name2,8-di(chrysen-6-yl)dibenzofuran
PubChem CID87692920
Molecular FormulaC48H28O
Molecular Weight620.75 g/mol
Exact Mass620.21
IUPAC Name2,8-di(chrysen-6-yl)dibenzofuran
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4oc5ccc(-c6cc7c8ccccc8ccc7c7ccccc67)cc5c4c3)cc21
InChIInChI=1S/C48H28O/c1-3-11-33-29(9-1)17-21-39-35-13-5-7-15-37(35)41(27-43(33)39)31-19-23-47-45(25-31)46-26-32(20-24-48(46)49-47)42-28-44-34-12-4-2-10-30(34)18-22-40(44)36-14-6-8-16-38(36)42/h1-28H
InChIKeyZDUKHZCQBZDDGP-UHFFFAOYSA-N
XLogP13.84
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 513.84
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

2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran
CID 58037141
3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran
CID 58569301
2-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran
CID 58569083
2-chrysen-6-yl-8-(6-chrysen-6-ylnaphthalen-2-yl)dibenzofuran;2-chrysen-6-yl-8-(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran;2-(6-fluoranthen-3-ylnaphthalen-2-yl)-8-naphthalen-2-yldibenzofuran;2-(7-fluoranthen-3-ylnaphthalen-2-yl)-8-naphthalen-2-yldibenzofuran
CID 159150176
2-chrysen-6-yl-8-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)dibenzofuran
CID 164741765
2-(6-phenanthren-9-ylnaphthalen-2-yl)-8-phenyldibenzofuran
CID 58569217
2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran
CID 58569484
2-(10-naphthalen-2-ylanthracen-9-yl)-8-phenanthren-1-yldibenzofuran
CID 58194464
2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine
CID 158404878
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
2-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;2-[10-(3-triphenylen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 159104776
2-(10-phenanthren-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 90433755

Frequently Asked Questions

What is the IUPAC name of 2,8-di(chrysen-6-yl)dibenzofuran?
The IUPAC name of 2,8-di(chrysen-6-yl)dibenzofuran (CID 87692920) is 2,8-di(chrysen-6-yl)dibenzofuran.
What is the SMILES notation for 2,8-di(chrysen-6-yl)dibenzofuran?
The canonical SMILES for 2,8-di(chrysen-6-yl)dibenzofuran is c1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4oc5ccc(-c6cc7c8ccccc8ccc7c7ccccc67)cc5c4c3)cc21.
What is the InChIKey of 2,8-di(chrysen-6-yl)dibenzofuran?
The InChIKey is ZDUKHZCQBZDDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O/c1-3-11-33-29(9-1)17-21-39-35-13-5-7-15-37(35)41(27-43(33)39)31-19-23-47-45(25-31)46-26-32(20-24-48(46)49-47)42-28-44-34-12-4-2-10-30(34)18-22-40(44)36-14-6-8-16-38(36)42/h1-28H.
What are the key properties of 2,8-di(chrysen-6-yl)dibenzofuran?
2,8-di(chrysen-6-yl)dibenzofuran has a molecular weight of 620.75 g/mol, XLogP of 13.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-di(chrysen-6-yl)dibenzofuran is sourced from PubChem (CID 87692920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).