2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran

C60H36O — CID 58037141

IUPAC2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran
SMILESc1ccc(-c2cc3c4ccccc4c(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5cc6c7ccccc7ccc6c6ccccc56)c4)cc3c3ccccc23)cc1
InChIInChI=1S/C60H36O/c1-2-14-37(15-3-1)52-34-56-49-23-11-9-21-47(49)54(36-57(56)48-22-10-8-20-46(48)52)42-31-40(39-27-29-60-58(33-39)51-24-12-13-25-59(51)61-60)30-41(32-42)53-35-55-43-17-5-4-16-38(43)26-28-50(55)44-18-6-7-19-45(44)53/h1-36H
InChIKeyAQBXANHTUJDXIV-UHFFFAOYSA-N
MW772.95 g/mol
LogP17.17
Rot. Bonds4

About 2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran

2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran (PubChem CID 58037141) has the molecular formula C60H36O and a molecular weight of 772.95 g/mol. Its IUPAC name is 2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran.

Molecular Properties

Compound Name2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran
PubChem CID58037141
Molecular FormulaC60H36O
Molecular Weight772.95 g/mol
Exact Mass772.28
IUPAC Name2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran
SMILESc1ccc(-c2cc3c4ccccc4c(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5cc6c7ccccc7ccc6c6ccccc56)c4)cc3c3ccccc23)cc1
InChIInChI=1S/C60H36O/c1-2-14-37(15-3-1)52-34-56-49-23-11-9-21-47(49)54(36-57(56)48-22-10-8-20-46(48)52)42-31-40(39-27-29-60-58(33-39)51-24-12-13-25-59(51)61-60)30-41(32-42)53-35-55-43-17-5-4-16-38(43)26-28-50(55)44-18-6-7-19-45(44)53/h1-36H
InChIKeyAQBXANHTUJDXIV-UHFFFAOYSA-N
XLogP17.17
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 517.17
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

2,8-di(chrysen-6-yl)dibenzofuran
CID 87692920
2-[3-dibenzofuran-2-yl-5-[7-[3,5-di(dibenzofuran-2-yl)phenyl]triphenylen-2-yl]phenyl]dibenzofuran
CID 118490746
3-(3-dibenzofuran-3-yl-5-phenanthren-3-ylphenyl)dibenzofuran
CID 118488750
2-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran
CID 58569083
2-dibenzofuran-2-yl-4-phenyl-6-picen-3-yl-1,3,5-triazine
CID 167087578
6-[3-(3-triphenylen-2-ylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163594432
4-[3-dibenzofuran-2-yl-5-(2-phenanthren-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583028
2-[3-(4-phenylphenyl)phenyl]-8-(3-triphenylen-2-ylphenyl)dibenzofuran
CID 118349959
2-[3-(10-phenanthren-3-ylanthracen-9-yl)phenyl]dibenzofuran
CID 58194595
2-(6-phenanthren-9-ylnaphthalen-2-yl)-8-phenyldibenzofuran
CID 58569217
2-[10-(3-dibenzofuran-2-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 166925660
2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine
CID 158404878

Frequently Asked Questions

What is the IUPAC name of 2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran?
The IUPAC name of 2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran (CID 58037141) is 2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran.
What is the SMILES notation for 2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran?
The canonical SMILES for 2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran is c1ccc(-c2cc3c4ccccc4c(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5cc6c7ccccc7ccc6c6ccccc56)c4)cc3c3ccccc23)cc1.
What is the InChIKey of 2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran?
The InChIKey is AQBXANHTUJDXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36O/c1-2-14-37(15-3-1)52-34-56-49-23-11-9-21-47(49)54(36-57(56)48-22-10-8-20-46(48)52)42-31-40(39-27-29-60-58(33-39)51-24-12-13-25-59(51)61-60)30-41(32-42)53-35-55-43-17-5-4-16-38(43)26-28-50(55)44-18-6-7-19-45(44)53/h1-36H.
What are the key properties of 2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran?
2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran has a molecular weight of 772.95 g/mol, XLogP of 17.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chrysen-6-yl-5-(12-phenylchrysen-6-yl)phenyl]dibenzofuran is sourced from PubChem (CID 58037141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).