3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran

C68H40O — CID 58569301

IUPAC3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4ccc(-c5ccc6c(c5)oc5cc(-c7ccc8ccc(-c9cc%10c%11ccccc%11ccc%10c%10ccccc9%10)cc8c7)ccc56)cc4c3)cc21
InChIInChI=1S/C68H40O/c1-3-11-53-43(9-1)25-29-59-55-13-5-7-15-57(55)63(39-65(53)59)49-23-19-41-17-21-45(33-51(41)35-49)47-27-31-61-62-32-28-48(38-68(62)69-67(61)37-47)46-22-18-42-20-24-50(36-52(42)34-46)64-40-66-54-12-4-2-10-44(54)26-30-60(66)56-14-6-8-16-58(56)64/h1-40H
InChIKeyXHLPYKLQBUPDBF-UHFFFAOYSA-N
MW873.07 g/mol
LogP19.48
Rot. Bonds4

About 3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran

3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran (PubChem CID 58569301) has the molecular formula C68H40O and a molecular weight of 873.07 g/mol. Its IUPAC name is 3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran.

Molecular Properties

Compound Name3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran
PubChem CID58569301
Molecular FormulaC68H40O
Molecular Weight873.07 g/mol
Exact Mass872.31
IUPAC Name3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran
SMILESc1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4ccc(-c5ccc6c(c5)oc5cc(-c7ccc8ccc(-c9cc%10c%11ccccc%11ccc%10c%10ccccc9%10)cc8c7)ccc56)cc4c3)cc21
InChIInChI=1S/C68H40O/c1-3-11-53-43(9-1)25-29-59-55-13-5-7-15-57(55)63(39-65(53)59)49-23-19-41-17-21-45(33-51(41)35-49)47-27-31-61-62-32-28-48(38-68(62)69-67(61)37-47)46-22-18-42-20-24-50(36-52(42)34-46)64-40-66-54-12-4-2-10-44(54)26-30-60(66)56-14-6-8-16-58(56)64/h1-40H
InChIKeyXHLPYKLQBUPDBF-UHFFFAOYSA-N
XLogP19.48
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.07
LogP ≤ 519.48
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-phenanthren-9-yl-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
CID 58569881
3,7-bis(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)dibenzofuran
CID 58569636
2,8-di(chrysen-6-yl)dibenzofuran
CID 87692920
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
3-naphthalen-2-yldibenzofuran
CID 68932481
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
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
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
3-[6-[3-[(1Z)-buta-1,3-dienyl]triphenylen-2-yl]naphthalen-2-yl]-7-chrysen-6-yldibenzofuran;3-chrysen-6-yl-7-[7-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-2-yl]dibenzofuran;3-naphthalen-1-yl-7-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-2-yl]dibenzofuran;3-naphthalen-1-yl-7-[7-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)naphthalen-2-yl]dibenzofuran
CID 160928007
2-naphthalen-2-yl-4-(9-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 174316229
3-(3-dibenzofuran-3-yl-5-phenanthren-3-ylphenyl)dibenzofuran
CID 118488750
2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501184

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran?
The IUPAC name of 3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran (CID 58569301) is 3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran.
What is the SMILES notation for 3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran?
The canonical SMILES for 3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran is c1ccc2c(c1)ccc1c3ccccc3c(-c3ccc4ccc(-c5ccc6c(c5)oc5cc(-c7ccc8ccc(-c9cc%10c%11ccccc%11ccc%10c%10ccccc9%10)cc8c7)ccc56)cc4c3)cc21.
What is the InChIKey of 3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran?
The InChIKey is XHLPYKLQBUPDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40O/c1-3-11-53-43(9-1)25-29-59-55-13-5-7-15-57(55)63(39-65(53)59)49-23-19-41-17-21-45(33-51(41)35-49)47-27-31-61-62-32-28-48(38-68(62)69-67(61)37-47)46-22-18-42-20-24-50(36-52(42)34-46)64-40-66-54-12-4-2-10-44(54)26-30-60(66)56-14-6-8-16-58(56)64/h1-40H.
What are the key properties of 3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran?
3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran has a molecular weight of 873.07 g/mol, XLogP of 19.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(7-chrysen-6-ylnaphthalen-2-yl)dibenzofuran is sourced from PubChem (CID 58569301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).