5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene

C56H34O — CID 155009107

IUPAC5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene
SMILESC1=Cc2c(oc3ccc4c5ccc(-c6ccc(-c7ccc8ccc9c(-c%10cccc%11ccccc%10%11)ccc%10ccc7c8c%109)cc6)cc5c5ccccc5c4c23)CC1
InChIInChI=1S/C56H34O/c1-2-10-39-34(8-1)9-7-14-41(39)43-26-21-37-22-28-46-40(25-20-36-23-29-47(43)54(37)53(36)46)35-18-16-33(17-19-35)38-24-27-44-48-30-31-52-56(49-13-5-6-15-51(49)57-52)55(48)45-12-4-3-11-42(45)50(44)32-38/h1-5,7-14,16-32H,6,15H2
InChIKeyAZBUSJXODZMGHE-UHFFFAOYSA-N
MW722.89 g/mol
LogP15.90
Rot. Bonds3

About 5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene

5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene (PubChem CID 155009107) has the molecular formula C56H34O and a molecular weight of 722.89 g/mol. Its IUPAC name is 5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene.

Molecular Properties

Compound Name5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene
PubChem CID155009107
Molecular FormulaC56H34O
Molecular Weight722.89 g/mol
Exact Mass722.26
IUPAC Name5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene
SMILESC1=Cc2c(oc3ccc4c5ccc(-c6ccc(-c7ccc8ccc9c(-c%10cccc%11ccccc%10%11)ccc%10ccc7c8c%109)cc6)cc5c5ccccc5c4c23)CC1
InChIInChI=1S/C56H34O/c1-2-10-39-34(8-1)9-7-14-41(39)43-26-21-37-22-28-46-40(25-20-36-23-29-47(43)54(37)53(36)46)35-18-16-33(17-19-35)38-24-27-44-48-30-31-52-56(49-13-5-6-15-51(49)57-52)55(48)45-12-4-3-11-42(45)50(44)32-38/h1-5,7-14,16-32H,6,15H2
InChIKeyAZBUSJXODZMGHE-UHFFFAOYSA-N
XLogP15.90
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 515.90
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-dibenzofuran-1-yl-4-[4-(8,9-dihydronaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170017751
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
2-[6-(6,7-dihydrodibenzofuran-1-yl)naphthalen-2-yl]-4-phenanthren-3-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171587095
7-(4-naphthalen-1-ylphenyl)-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2(21),3,5,7,9,12,14,16(20),17-decaene
CID 118145556
2-[2-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 169303139
2-(6,7-dihydrodibenzofuran-1-yl)-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407661
2-dibenzofuran-1-yl-4-(6,7-dihydrodibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine
CID 167008000
2-[5-(6,7-dihydrodibenzofuran-1-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170424026
2-(6,7-dihydrodibenzofuran-1-yl)-4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazine
CID 167007593
N-(2-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-6,7-dihydrodibenzofuran-4-amine
CID 166566529
2-(5,8-dinaphthalen-1-ylnaphthalen-2-yl)triphenylene
CID 161163612
4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170939934

Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene?
The IUPAC name of 5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene (CID 155009107) is 5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene.
What is the SMILES notation for 5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene?
The canonical SMILES for 5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene is C1=Cc2c(oc3ccc4c5ccc(-c6ccc(-c7ccc8ccc9c(-c%10cccc%11ccccc%10%11)ccc%10ccc7c8c%109)cc6)cc5c5ccccc5c4c23)CC1.
What is the InChIKey of 5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene?
The InChIKey is AZBUSJXODZMGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34O/c1-2-10-39-34(8-1)9-7-14-41(39)43-26-21-37-22-28-46-40(25-20-36-23-29-47(43)54(37)53(36)46)35-18-16-33(17-19-35)38-24-27-44-48-30-31-52-56(49-13-5-6-15-51(49)57-52)55(48)45-12-4-3-11-42(45)50(44)32-38/h1-5,7-14,16-32H,6,15H2.
What are the key properties of 5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene?
5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene has a molecular weight of 722.89 g/mol, XLogP of 15.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-naphthalen-1-ylpyren-1-yl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16(21),17,24-undecaene is sourced from PubChem (CID 155009107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).