octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid

C30H14O4 — CID 101396201

IUPACoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
SMILESO=C(O)c1c2ccc3cccc4cc5c(C(=O)O)c6ccc7cccc8cc1c(c6c78)c5c2c34
InChIInChI=1S/C30H14O4/c31-29(32)23-18-10-8-14-4-2-6-16-12-20-24(30(33)34)17-9-7-13-3-1-5-15-11-19(23)27(25(17)21(13)15)28(20)26(18)22(14)16/h1-12H,(H,31,32)(H,33,34)
InChIKeyXKXJDQHZKQXVPQ-UHFFFAOYSA-N
MW438.44 g/mol
LogP7.47
Rot. Bonds2

About octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid

octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid (PubChem CID 101396201) has the molecular formula C30H14O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid.

Molecular Properties

Compound Nameoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
PubChem CID101396201
Molecular FormulaC30H14O4
Molecular Weight438.44 g/mol
Exact Mass438.09
IUPAC Nameoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
SMILESO=C(O)c1c2ccc3cccc4cc5c(C(=O)O)c6ccc7cccc8cc1c(c6c78)c5c2c34
InChIInChI=1S/C30H14O4/c31-29(32)23-18-10-8-14-4-2-6-16-12-20-24(30(33)34)17-9-7-13-3-1-5-15-11-19(23)27(25(17)21(13)15)28(20)26(18)22(14)16/h1-12H,(H,31,32)(H,33,34)
InChIKeyXKXJDQHZKQXVPQ-UHFFFAOYSA-N
XLogP7.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 57.47
H-Bond Donors ≤ 52
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'}

Analyze octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid with MolForge

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Related Compounds

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potassium;coronene-1,2,3,4-tetracarboxylic acid;hydride
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pyrene-1,2,6,7-tetracarboxylic acid
CID 19093279
(2,3-dibenzoylpyren-1-yl)-phenylmethanone
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(2-aminopyren-1-yl)-phenylmethanone
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benzo[a]anthracene-1,2-dicarboxylic acid
CID 174918266
triethyl pyrene-1,2,3-tricarboxylate
CID 10093467
heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene-5,6,16,19-tetracarboxylic acid
CID 159720700
1,2,4,5-tetramethoxyphenanthrene-3-carboxylic acid
CID 174558814
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
anthracene-1,9-dicarboxylic acid
CID 13155838

Frequently Asked Questions

What is the IUPAC name of octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid?
The IUPAC name of octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid (CID 101396201) is octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid.
What is the SMILES notation for octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid?
The canonical SMILES for octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid is O=C(O)c1c2ccc3cccc4cc5c(C(=O)O)c6ccc7cccc8cc1c(c6c78)c5c2c34.
What is the InChIKey of octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid?
The InChIKey is XKXJDQHZKQXVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14O4/c31-29(32)23-18-10-8-14-4-2-6-16-12-20-24(30(33)34)17-9-7-13-3-1-5-15-11-19(23)27(25(17)21(13)15)28(20)26(18)22(14)16/h1-12H,(H,31,32)(H,33,34).
What are the key properties of octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid?
octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid has a molecular weight of 438.44 g/mol, XLogP of 7.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid is sourced from PubChem (CID 101396201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).