2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione

C52H26O4 — CID 170440775

IUPAC2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione
SMILESO=c1c2cc(-c3cc4ccc5cccc6ccc(c3)c4c56)ccc2oc2c1ccc1oc3ccc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc3c(=O)c12
InChIInChI=1S/C52H26O4/c53-50-39-17-20-44-49(51(54)41-26-32(15-18-42(41)55-44)38-23-35-13-9-29-5-2-6-30-10-14-36(24-38)48(35)46(29)30)52(39)56-43-19-16-31(25-40(43)50)37-21-33-11-7-27-3-1-4-28-8-12-34(22-37)47(33)45(27)28/h1-26H
InChIKeyABSOTQMLNWWROO-UHFFFAOYSA-N
MW714.78 g/mol
LogP13.33
Rot. Bonds2

About 2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione

2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione (PubChem CID 170440775) has the molecular formula C52H26O4 and a molecular weight of 714.78 g/mol. Its IUPAC name is 2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione.

Molecular Properties

Compound Name2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione
PubChem CID170440775
Molecular FormulaC52H26O4
Molecular Weight714.78 g/mol
Exact Mass714.18
IUPAC Name2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione
SMILESO=c1c2cc(-c3cc4ccc5cccc6ccc(c3)c4c56)ccc2oc2c1ccc1oc3ccc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc3c(=O)c12
InChIInChI=1S/C52H26O4/c53-50-39-17-20-44-49(51(54)41-26-32(15-18-42(41)55-44)38-23-35-13-9-29-5-2-6-30-10-14-36(24-38)48(35)46(29)30)52(39)56-43-19-16-31(25-40(43)50)37-21-33-11-7-27-3-1-4-28-8-12-34(22-37)47(33)45(27)28/h1-26H
InChIKeyABSOTQMLNWWROO-UHFFFAOYSA-N
XLogP13.33
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 513.33
H-Bond Donors ≤ 50
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'}

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Related Compounds

2,10-bis(4-phenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440757
2,10-di(perylen-3-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440776
2,10-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440758
8-pyren-2-ylnaphtho[1,2-b][1]benzofuran
CID 139341199
2,7-dinaphthalen-2-ylxanthen-9-one
CID 89408633
3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440831
2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440820
2-pyren-1-yl-8-(6-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556407
2-[3-(12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-7-phenylxanthen-9-one
CID 146175878
16-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122415748
3-naphthalen-2-yl-9-pyren-2-ylchrysene
CID 140818399
3,5-dioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-one
CID 139608551

Frequently Asked Questions

What is the IUPAC name of 2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione?
The IUPAC name of 2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione (CID 170440775) is 2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione.
What is the SMILES notation for 2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione?
The canonical SMILES for 2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione is O=c1c2cc(-c3cc4ccc5cccc6ccc(c3)c4c56)ccc2oc2c1ccc1oc3ccc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc3c(=O)c12.
What is the InChIKey of 2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione?
The InChIKey is ABSOTQMLNWWROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26O4/c53-50-39-17-20-44-49(51(54)41-26-32(15-18-42(41)55-44)38-23-35-13-9-29-5-2-6-30-10-14-36(24-38)48(35)46(29)30)52(39)56-43-19-16-31(25-40(43)50)37-21-33-11-7-27-3-1-4-28-8-12-34(22-37)47(33)45(27)28/h1-26H.
What are the key properties of 2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione?
2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione has a molecular weight of 714.78 g/mol, XLogP of 13.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione is sourced from PubChem (CID 170440775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).