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

C30H14O8 — CID 159720700

IUPACheptacyclo[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
SMILESO=C(O)c1cc2ccc3c4cccc(C(=O)O)c4c4c(C(=O)O)cc5cccc6c(c1C(=O)O)c2c3c4c56
InChIInChI=1S/C30H14O8/c31-27(32)16-6-2-4-13-14-8-7-12-10-18(29(35)36)25(30(37)38)23-15-5-1-3-11-9-17(28(33)34)24(21(13)16)26(19(11)15)22(14)20(12)23/h1-10H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyMZZNKAONXDRZGM-UHFFFAOYSA-N
MW502.43 g/mol
LogP6.27
Rot. Bonds4

About 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

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 (PubChem CID 159720700) has the molecular formula C30H14O8 and a molecular weight of 502.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameheptacyclo[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
PubChem CID159720700
Molecular FormulaC30H14O8
Molecular Weight502.43 g/mol
Exact Mass502.07
IUPAC Nameheptacyclo[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
SMILESO=C(O)c1cc2ccc3c4cccc(C(=O)O)c4c4c(C(=O)O)cc5cccc6c(c1C(=O)O)c2c3c4c56
InChIInChI=1S/C30H14O8/c31-27(32)16-6-2-4-13-14-8-7-12-10-18(29(35)36)25(30(37)38)23-15-5-1-3-11-9-17(28(33)34)24(21(13)16)26(19(11)15)22(14)20(12)23/h1-10H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyMZZNKAONXDRZGM-UHFFFAOYSA-N
XLogP6.27
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.43
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid
CID 162083064
naphthalene-1,2,4,8-tetracarboxylic acid
CID 21270256
pyrene-1,2,6,7-tetracarboxylic acid
CID 19093279
1-(hydrazinecarbonyl)perylene-2-carboxylic acid
CID 87405110
anthracene-1,9-dicarboxylic acid
CID 13155838
perylene-1,2-dicarboxylate
CID 22639636
CID 175900805
CID 175900805
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
carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid
CID 174823483
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989
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
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cc2ccc3c4cccc(C(=O)O)c4c4c(C(=O)O)cc5cccc6c(c1C(=O)O)c2c3c4c56.
What is the InChIKey of 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?
The InChIKey is MZZNKAONXDRZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14O8/c31-27(32)16-6-2-4-13-14-8-7-12-10-18(29(35)36)25(30(37)38)23-15-5-1-3-11-9-17(28(33)34)24(21(13)16)26(19(11)15)22(14)20(12)23/h1-10H,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 502.43 g/mol, XLogP of 6.27, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159720700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).