11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran

C43H28O — CID 169035157

IUPAC11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2c1cc1c(oc3ccccc31)c2-c1ccc2ccc3c(-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C43H28O/c1-43(2)35-14-8-6-13-33(35)40-36(43)24-34-29-12-7-9-15-37(29)44-42(34)41(40)32-23-19-27-17-21-30-28(25-10-4-3-5-11-25)20-16-26-18-22-31(32)39(27)38(26)30/h3-24H,1-2H3
InChIKeyVXIOEZMHACHTAT-UHFFFAOYSA-N
MW560.70 g/mol
LogP12.12
Rot. Bonds2

About 11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran

11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran (PubChem CID 169035157) has the molecular formula C43H28O and a molecular weight of 560.70 g/mol. Its IUPAC name is 11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran.

Molecular Properties

Compound Name11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran
PubChem CID169035157
Molecular FormulaC43H28O
Molecular Weight560.70 g/mol
Exact Mass560.21
IUPAC Name11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2c1cc1c(oc3ccccc31)c2-c1ccc2ccc3c(-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C43H28O/c1-43(2)35-14-8-6-13-33(35)40-36(43)24-34-29-12-7-9-15-37(29)44-42(34)41(40)32-23-19-27-17-21-30-28(25-10-4-3-5-11-25)20-16-26-18-22-31(32)39(27)38(26)30/h3-24H,1-2H3
InChIKeyVXIOEZMHACHTAT-UHFFFAOYSA-N
XLogP12.12
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11,11-dimethyl-6-pyren-1-ylfluoreno[3,2-b][1]benzofuran
CID 169035279
14,14-dimethyl-7-(6-phenylpyren-1-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 170125911
19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 163592615
7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzofuran
CID 122427509
18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 139476744
4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
5-bromo-7,7-dimethylfluoreno[4,3-b][1]benzofuran;7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 157381043
2-phenyl-1-(6-phenylpyren-1-yl)dibenzofuran
CID 170658120
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491277
22,22-dimethyl-18-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 163527881
1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658075

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran?
The IUPAC name of 11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran (CID 169035157) is 11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran.
What is the SMILES notation for 11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran?
The canonical SMILES for 11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran is CC1(C)c2ccccc2-c2c1cc1c(oc3ccccc31)c2-c1ccc2ccc3c(-c4ccccc4)ccc4ccc1c2c43.
What is the InChIKey of 11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran?
The InChIKey is VXIOEZMHACHTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28O/c1-43(2)35-14-8-6-13-33(35)40-36(43)24-34-29-12-7-9-15-37(29)44-42(34)41(40)32-23-19-27-17-21-30-28(25-10-4-3-5-11-25)20-16-26-18-22-31(32)39(27)38(26)30/h3-24H,1-2H3.
What are the key properties of 11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran?
11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran has a molecular weight of 560.70 g/mol, XLogP of 12.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-6-(6-phenylpyren-1-yl)fluoreno[3,2-b][1]benzofuran is sourced from PubChem (CID 169035157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).