6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran

C47H32O — CID 176777627

IUPAC6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3oc3ccccc34)c3c2-c2ccccc2C3(C)C)c([2H])c1[2H]
InChIInChI=1S/C47H32O/c1-47(2)39-22-12-10-20-36(39)42-33(30-15-4-3-5-16-30)26-27-38(45(42)47)43-35-19-9-8-18-34(35)41(32-25-24-29-14-6-7-17-31(29)28-32)44-37-21-11-13-23-40(37)48-46(43)44/h3-28H,1-2H3/i3D,4D,5D,15D,16D
InChIKeyDELKIFLQKOIOGG-LKBVHHDISA-N
MW617.80 g/mol
LogP13.20
Rot. Bonds3

About 6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran

6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran (PubChem CID 176777627) has the molecular formula C47H32O and a molecular weight of 617.80 g/mol. Its IUPAC name is 6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran
PubChem CID176777627
Molecular FormulaC47H32O
Molecular Weight617.80 g/mol
Exact Mass617.28
IUPAC Name6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3oc3ccccc34)c3c2-c2ccccc2C3(C)C)c([2H])c1[2H]
InChIInChI=1S/C47H32O/c1-47(2)39-22-12-10-20-36(39)42-33(30-15-4-3-5-16-30)26-27-38(45(42)47)43-35-19-9-8-18-34(35)41(32-25-24-29-14-6-7-17-31(29)28-32)44-37-21-11-13-23-40(37)48-46(43)44/h3-28H,1-2H3/i3D,4D,5D,15D,16D
InChIKeyDELKIFLQKOIOGG-LKBVHHDISA-N
XLogP13.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

11-[4-(6-deuterionaphthalen-2-yl)phenyl]-6-(9,9-dimethylfluoren-4-yl)naphtho[2,3-b][1]benzofuran
CID 176777735
11-(9,9-dimethylfluoren-2-yl)-6-(4-naphthalen-2-ylphenyl)naphtho[2,3-b][1]benzofuran
CID 176777590
14,14-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122426120
14,14-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122426897
6-(9,9-dimethylfluoren-2-yl)-11-naphthalen-1-ylnaphtho[2,3-b][1]benzofuran
CID 176777836
6-(9,9-dimethylfluoren-2-yl)-11-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran
CID 176777650
1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658075
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
6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran
CID 170657945
6-[10-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163669126
4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170662794
3,3-dimethyl-19-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186048

Frequently Asked Questions

What is the IUPAC name of 6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran (CID 176777627) is 6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3oc3ccccc34)c3c2-c2ccccc2C3(C)C)c([2H])c1[2H].
What is the InChIKey of 6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran?
The InChIKey is DELKIFLQKOIOGG-LKBVHHDISA-N. The full InChI is InChI=1S/C47H32O/c1-47(2)39-22-12-10-20-36(39)42-33(30-15-4-3-5-16-30)26-27-38(45(42)47)43-35-19-9-8-18-34(35)41(32-25-24-29-14-6-7-17-31(29)28-32)44-37-21-11-13-23-40(37)48-46(43)44/h3-28H,1-2H3/i3D,4D,5D,15D,16D.
What are the key properties of 6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran?
6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran has a molecular weight of 617.80 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 176777627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).