3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione

C56H34O4 — CID 170440831

IUPAC3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
SMILESO=c1c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2oc2c1ccc1oc3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc3c(=O)c12
InChIInChI=1S/C56H34O4/c57-54-47-23-21-40(46-31-43(37-17-9-3-10-18-37)28-44(32-46)38-19-11-4-12-20-38)34-52(47)60-56-49(54)25-26-50-53(56)55(58)48-24-22-39(33-51(48)59-50)45-29-41(35-13-5-1-6-14-35)27-42(30-45)36-15-7-2-8-16-36/h1-34H
InChIKeyKHOJGURXPMXTKY-UHFFFAOYSA-N
MW770.88 g/mol
LogP14.21
Rot. Bonds6

About 3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione

3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione (PubChem CID 170440831) has the molecular formula C56H34O4 and a molecular weight of 770.88 g/mol. Its IUPAC name is 3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione.

Molecular Properties

Compound Name3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
PubChem CID170440831
Molecular FormulaC56H34O4
Molecular Weight770.88 g/mol
Exact Mass770.25
IUPAC Name3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
SMILESO=c1c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2oc2c1ccc1oc3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc3c(=O)c12
InChIInChI=1S/C56H34O4/c57-54-47-23-21-40(46-31-43(37-17-9-3-10-18-37)28-44(32-46)38-19-11-4-12-20-38)34-52(47)60-56-49(54)25-26-50-53(56)55(58)48-24-22-39(33-51(48)59-50)45-29-41(35-13-5-1-6-14-35)27-42(30-45)36-15-7-2-8-16-36/h1-34H
InChIKeyKHOJGURXPMXTKY-UHFFFAOYSA-N
XLogP14.21
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.88
LogP ≤ 514.21
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(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440758
2,10-bis(4-phenylphenyl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440757
5-phenyl-16-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5-phenyl-16-[4-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;16-phenyl-5-[3-(16-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;16-phenyl-5-[4-(16-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 160960033
2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440775
5,16-bis(8-phenyldibenzofuran-2-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5-phenyl-16-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;16-phenyl-5-(16-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;5-phenyl-16-[4-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene;16-phenyl-5-[4-(16-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-5-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 161042353
5-phenyl-16-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 58004094
5-phenyl-16-[4-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 58004207
5-phenyl-16-[3-(18-phenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)phenyl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 142487782
2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440820
18-phenyl-5-(3-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933535
8-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)benzo[c]chromen-6-one
CID 121242345
6-([1]benzofuro[3,2-c]carbazol-5-yl)-2-phenylxanthen-9-one
CID 146176135

Frequently Asked Questions

What is the IUPAC name of 3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione?
The IUPAC name of 3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione (CID 170440831) is 3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione.
What is the SMILES notation for 3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione?
The canonical SMILES for 3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione is O=c1c2ccc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2oc2c1ccc1oc3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc3c(=O)c12.
What is the InChIKey of 3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione?
The InChIKey is KHOJGURXPMXTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34O4/c57-54-47-23-21-40(46-31-43(37-17-9-3-10-18-37)28-44(32-46)38-19-11-4-12-20-38)34-52(47)60-56-49(54)25-26-50-53(56)55(58)48-24-22-39(33-51(48)59-50)45-29-41(35-13-5-1-6-14-35)27-42(30-45)36-15-7-2-8-16-36/h1-34H.
What are the key properties of 3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione?
3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione has a molecular weight of 770.88 g/mol, XLogP of 14.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(3,5-diphenylphenyl)chromeno[2,3-a]xanthene-8,14-dione is sourced from PubChem (CID 170440831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).