10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene

C46H22O10 — CID 87318965

IUPAC10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene
SMILESO=C1OC(=O)c2ccc(-c3ccc4c5c(ccc(C(=O)O)c35)C(=O)OC4=O)c3c(C(=O)O)ccc1c23.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C26H10O10.C20H12/c27-21(28)11-3-7-15-19-13(23(31)35-25(15)33)5-1-9(17(11)19)10-2-6-14-20-16(26(34)36-24(14)32)8-4-12(18(10)20)22(29)30;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-8H,(H,27,28)(H,29,30);1-12H
InChIKeyWGDCHQNANKHSBG-UHFFFAOYSA-N
MW734.67 g/mol
LogP9.41
Rot. Bonds3

About 10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene

10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene (PubChem CID 87318965) has the molecular formula C46H22O10 and a molecular weight of 734.67 g/mol. Its IUPAC name is 10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene.

Molecular Properties

Compound Name10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene
PubChem CID87318965
Molecular FormulaC46H22O10
Molecular Weight734.67 g/mol
Exact Mass734.12
IUPAC Name10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene
SMILESO=C1OC(=O)c2ccc(-c3ccc4c5c(ccc(C(=O)O)c35)C(=O)OC4=O)c3c(C(=O)O)ccc1c23.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C26H10O10.C20H12/c27-21(28)11-3-7-15-19-13(23(31)35-25(15)33)5-1-9(17(11)19)10-2-6-14-20-16(26(34)36-24(14)32)8-4-12(18(10)20)22(29)30;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-8H,(H,27,28)(H,29,30);1-12H
InChIKeyWGDCHQNANKHSBG-UHFFFAOYSA-N
XLogP9.41
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.67
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene with MolForge

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Related Compounds

10-formyl-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid
CID 143137573
15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
CID 163590088
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
8-[1-(8-carboxynaphthalen-1-yl)naphthalen-2-yl]naphthalene-1-carboxylic acid
CID 175733393
acetic acid;perylene
CID 175230474
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
carbamic acid;perylene
CID 22363514
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
naphthalene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160598160
furan-2,5-dione;perylene
CID 159629653
CID 175900805
CID 175900805
perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid
CID 162083064

Frequently Asked Questions

What is the IUPAC name of 10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene?
The IUPAC name of 10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene (CID 87318965) is 10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene.
What is the SMILES notation for 10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene?
The canonical SMILES for 10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene is O=C1OC(=O)c2ccc(-c3ccc4c5c(ccc(C(=O)O)c35)C(=O)OC4=O)c3c(C(=O)O)ccc1c23.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of 10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene?
The InChIKey is WGDCHQNANKHSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10O10.C20H12/c27-21(28)11-3-7-15-19-13(23(31)35-25(15)33)5-1-9(17(11)19)10-2-6-14-20-16(26(34)36-24(14)32)8-4-12(18(10)20)22(29)30;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-8H,(H,27,28)(H,29,30);1-12H.
What are the key properties of 10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene?
10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene has a molecular weight of 734.67 g/mol, XLogP of 9.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(10-carboxy-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-carboxylic acid;perylene is sourced from PubChem (CID 87318965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).