1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene

C36H22O — CID 87839224

IUPAC1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene
SMILESc1ccc2c(c1)cc1c3cccc4c5ccccc5cc(c5cccc2c51)c43.c1ccc2occc2c1
InChIInChI=1S/C28H16.C8H6O/c1-3-9-19-17(7-1)15-25-23-13-6-12-22-20-10-4-2-8-18(20)16-26(28(22)23)24-14-5-11-21(19)27(24)25;1-2-4-8-7(3-1)5-6-9-8/h1-16H;1-6H
InChIKeyXJLOKZUUHGJPGY-UHFFFAOYSA-N
MW470.57 g/mol
LogP10.48
Rot. Bonds

About 1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene

1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene (PubChem CID 87839224) has the molecular formula C36H22O and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene.

Molecular Properties

Compound Name1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene
PubChem CID87839224
Molecular FormulaC36H22O
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC Name1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene
SMILESc1ccc2c(c1)cc1c3cccc4c5ccccc5cc(c5cccc2c51)c43.c1ccc2occc2c1
InChIInChI=1S/C28H16.C8H6O/c1-3-9-19-17(7-1)15-25-23-13-6-12-22-20-10-4-2-8-18(20)16-26(28(22)23)24-14-5-11-21(19)27(24)25;1-2-4-8-7(3-1)5-6-9-8/h1-16H;1-6H
InChIKeyXJLOKZUUHGJPGY-UHFFFAOYSA-N
XLogP10.48
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene with MolForge

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Related Compounds

heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
undecacyclo[19.17.1.12,16.13,7.126,34.08,13.025,39.028,33.015,42.020,41.038,40]dotetraconta-1(39),2(41),3,5,7(42),8,10,12,14,16,18,20,22,24,26,28,30,32,34(40),35,37-henicosaene
CID 101161805
bis(1-benzofuran);naphthalen-1-ol
CID 175560201
benzene;1-benzofuran;methane
CID 161455380
1-benzofuran;carbon monoxide;chromium
CID 134899025
6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene
CID 59642860
nonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
CID 21082984
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
CID 22222732
1-benzofuran;6-methoxybicyclo[3.1.0]hexa-1(6),2,4-triene
CID 21488052
1-benzofuran;bromobenzene
CID 160964237
nonacyclo[20.10.1.113,17.02,10.04,9.012,33.023,31.025,30.021,34]tetratriaconta-1(32),2,4,6,8,10,12(33),13,15,17(34),18,20,22,24,26,28,30-heptadecaene
CID 91927721
1-benzofuran;toluene
CID 162139528

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene?
The IUPAC name of 1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene (CID 87839224) is 1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene.
What is the SMILES notation for 1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene?
The canonical SMILES for 1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene is c1ccc2c(c1)cc1c3cccc4c5ccccc5cc(c5cccc2c51)c43.c1ccc2occc2c1.
What is the InChIKey of 1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene?
The InChIKey is XJLOKZUUHGJPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16.C8H6O/c1-3-9-19-17(7-1)15-25-23-13-6-12-22-20-10-4-2-8-18(20)16-26(28(22)23)24-14-5-11-21(19)27(24)25;1-2-4-8-7(3-1)5-6-9-8/h1-16H;1-6H.
What are the key properties of 1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene?
1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene has a molecular weight of 470.57 g/mol, XLogP of 10.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene is sourced from PubChem (CID 87839224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).