2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione

C50H34O4 — CID 170440773

IUPAC2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione
SMILESCC1(C)c2ccccc2-c2c(-c3ccc4oc5c(ccc6oc7ccc(-c8cccc9c8-c8ccccc8C9(C)C)cc7c(=O)c65)c(=O)c4c3)cccc21
InChIInChI=1S/C50H34O4/c1-49(2)36-15-7-5-11-31(36)43-29(13-9-17-38(43)49)27-20-23-41-34(25-27)46(51)33-21-24-42-45(48(33)54-41)47(52)35-26-28(19-22-40(35)53-42)30-14-10-18-39-44(30)32-12-6-8-16-37(32)50(39,3)4/h5-26H,1-4H3
InChIKeyXKWQZQUDNZHEOY-UHFFFAOYSA-N
MW698.82 g/mol
LogP12.15
Rot. Bonds2

About 2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione

2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione (PubChem CID 170440773) has the molecular formula C50H34O4 and a molecular weight of 698.82 g/mol. Its IUPAC name is 2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione.

Molecular Properties

Compound Name2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione
PubChem CID170440773
Molecular FormulaC50H34O4
Molecular Weight698.82 g/mol
Exact Mass698.25
IUPAC Name2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione
SMILESCC1(C)c2ccccc2-c2c(-c3ccc4oc5c(ccc6oc7ccc(-c8cccc9c8-c8ccccc8C9(C)C)cc7c(=O)c65)c(=O)c4c3)cccc21
InChIInChI=1S/C50H34O4/c1-49(2)36-15-7-5-11-31(36)43-29(13-9-17-38(43)49)27-20-23-41-34(25-27)46(51)33-21-24-42-45(48(33)54-41)47(52)35-26-28(19-22-40(35)53-42)30-14-10-18-39-44(30)32-12-6-8-16-37(32)50(39,3)4/h5-26H,1-4H3
InChIKeyXKWQZQUDNZHEOY-UHFFFAOYSA-N
XLogP12.15
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 512.15
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-[3-[8-(9,9-dimethylfluoren-4-yl)dibenzofuran-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129292164
2,10-di(pyren-2-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440775
1-[8-dibenzofuran-1-yl-10-(9,9-dimethylfluoren-4-yl)anthracen-1-yl]dibenzofuran;2-[8-dibenzofuran-2-yl-10-(9,9-dimethylfluoren-4-yl)anthracen-1-yl]dibenzofuran
CID 159724531
2-[8-[7-(9,9-dimethylfluoren-4-yl)phenanthren-2-yl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153369056
2-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 153081427
1-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran
CID 59196193
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]dibenzofuran
CID 59195200
2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 166565485
2-[8-[4-[4-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153369225
14,14-dimethyl-5-(10-phenylanthracen-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170374658
17-(9,9-dimethylfluoren-4-yl)-1-methyl-4,30-dioxanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene
CID 163533691

Frequently Asked Questions

What is the IUPAC name of 2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione?
The IUPAC name of 2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione (CID 170440773) is 2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione.
What is the SMILES notation for 2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione?
The canonical SMILES for 2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione is CC1(C)c2ccccc2-c2c(-c3ccc4oc5c(ccc6oc7ccc(-c8cccc9c8-c8ccccc8C9(C)C)cc7c(=O)c65)c(=O)c4c3)cccc21.
What is the InChIKey of 2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione?
The InChIKey is XKWQZQUDNZHEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34O4/c1-49(2)36-15-7-5-11-31(36)43-29(13-9-17-38(43)49)27-20-23-41-34(25-27)46(51)33-21-24-42-45(48(33)54-41)47(52)35-26-28(19-22-40(35)53-42)30-14-10-18-39-44(30)32-12-6-8-16-37(32)50(39,3)4/h5-26H,1-4H3.
What are the key properties of 2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione?
2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione has a molecular weight of 698.82 g/mol, XLogP of 12.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-bis(9,9-dimethylfluoren-4-yl)chromeno[2,3-a]xanthene-8,14-dione is sourced from PubChem (CID 170440773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).