hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid

C25H14O2 — CID 87600866

IUPAChexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid
SMILESO=C(O)c1ccc2c3cccc4cc5ccccc5c(c5cccc1c25)c43
InChIInChI=1S/C25H14O2/c26-25(27)20-12-11-19-17-8-3-6-15-13-14-5-1-2-7-16(14)24(22(15)17)21-10-4-9-18(20)23(19)21/h1-13H,(H,26,27)
InChIKeyQSUYNOAFFRZZEW-UHFFFAOYSA-N
MW346.39 g/mol
LogP6.59
Rot. Bonds1

About hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid

hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid (PubChem CID 87600866) has the molecular formula C25H14O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid.

Molecular Properties

Compound Namehexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid
PubChem CID87600866
Molecular FormulaC25H14O2
Molecular Weight346.39 g/mol
Exact Mass346.10
IUPAC Namehexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid
SMILESO=C(O)c1ccc2c3cccc4cc5ccccc5c(c5cccc1c25)c43
InChIInChI=1S/C25H14O2/c26-25(27)20-12-11-19-17-8-3-6-15-13-14-5-1-2-7-16(14)24(22(15)17)21-10-4-9-18(20)23(19)21/h1-13H,(H,26,27)
InChIKeyQSUYNOAFFRZZEW-UHFFFAOYSA-N
XLogP6.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 56.59
H-Bond Donors ≤ 51
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 hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid with MolForge

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Related Compounds

anthracene-1,9-dicarboxylic acid
CID 13155838
ethane;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 90911318
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.023,28]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21,23,25,27,29-hexadecaene
CID 21082945
3,4-dicarbamoylperylene-1,10-dicarboxylic acid
CID 175502614
octacyclo[16.12.0.02,15.03,12.04,29.05,10.019,24.025,30]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25(30),26,28-pentadecaene
CID 21083063
anthracene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160688323
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
benzo[a]anthracene-1,2-dicarboxylic acid
CID 174918266
perylene-2,3,5,9-tetracarboxylic acid
CID 175257946
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922

Frequently Asked Questions

What is the IUPAC name of hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid?
The IUPAC name of hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid (CID 87600866) is hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid.
What is the SMILES notation for hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid?
The canonical SMILES for hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid is O=C(O)c1ccc2c3cccc4cc5ccccc5c(c5cccc1c25)c43.
What is the InChIKey of hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid?
The InChIKey is QSUYNOAFFRZZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14O2/c26-25(27)20-12-11-19-17-8-3-6-15-13-14-5-1-2-7-16(14)24(22(15)17)21-10-4-9-18(20)23(19)21/h1-13H,(H,26,27).
What are the key properties of hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid?
hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 6.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid is sourced from PubChem (CID 87600866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).