2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran

C46H26O2 — CID 129133076

IUPAC2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran
SMILESc1ccc2c(c1)ccc1cc3c(-c4cc5ccc6ccccc6c5o4)c4ccccc4c(-c4cc5ccc6ccccc6c5o4)c3cc12
InChIInChI=1S/C46H26O2/c1-4-12-33-27(9-1)17-20-30-23-39-40(26-38(30)33)44(42-25-32-22-19-29-11-3-6-14-35(29)46(32)48-42)37-16-8-7-15-36(37)43(39)41-24-31-21-18-28-10-2-5-13-34(28)45(31)47-41/h1-26H
InChIKeyJLELRHDBIXNJHK-UHFFFAOYSA-N
MW610.71 g/mol
LogP13.43
Rot. Bonds2

About 2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran

2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran (PubChem CID 129133076) has the molecular formula C46H26O2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran.

Molecular Properties

Compound Name2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran
PubChem CID129133076
Molecular FormulaC46H26O2
Molecular Weight610.71 g/mol
Exact Mass610.19
IUPAC Name2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran
SMILESc1ccc2c(c1)ccc1cc3c(-c4cc5ccc6ccccc6c5o4)c4ccccc4c(-c4cc5ccc6ccccc6c5o4)c3cc12
InChIInChI=1S/C46H26O2/c1-4-12-33-27(9-1)17-20-30-23-39-40(26-38(30)33)44(42-25-32-22-19-29-11-3-6-14-35(29)46(32)48-42)37-16-8-7-15-36(37)43(39)41-24-31-21-18-28-10-2-5-13-34(28)45(31)47-41/h1-26H
InChIKeyJLELRHDBIXNJHK-UHFFFAOYSA-N
XLogP13.43
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(10-dibenzofuran-4-ylanthracen-9-yl)benzo[g][1]benzofuran
CID 174306733
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
naphtho[1,2-b]phenanthrene
CID 5889
2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran
CID 129133068
2-[4-(10-benzo[g][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,3-benzoxazole
CID 174306985
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
15,26-dinaphthalen-1-ylhexacyclo[12.12.0.03,12.04,9.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 22900021
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
benzo[a]anthracene;hydrobromide
CID 159787028
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911

Frequently Asked Questions

What is the IUPAC name of 2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran?
The IUPAC name of 2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran (CID 129133076) is 2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran.
What is the SMILES notation for 2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran?
The canonical SMILES for 2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran is c1ccc2c(c1)ccc1cc3c(-c4cc5ccc6ccccc6c5o4)c4ccccc4c(-c4cc5ccc6ccccc6c5o4)c3cc12.
What is the InChIKey of 2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran?
The InChIKey is JLELRHDBIXNJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O2/c1-4-12-33-27(9-1)17-20-30-23-39-40(26-38(30)33)44(42-25-32-22-19-29-11-3-6-14-35(29)46(32)48-42)37-16-8-7-15-36(37)43(39)41-24-31-21-18-28-10-2-5-13-34(28)45(31)47-41/h1-26H.
What are the key properties of 2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran?
2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran has a molecular weight of 610.71 g/mol, XLogP of 13.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-benzo[g][1]benzofuran-2-ylbenzo[a]tetracen-13-yl)benzo[g][1]benzofuran is sourced from PubChem (CID 129133076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).