2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C37H33BO2 — CID 88889202

IUPAC2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(B6OC(C)(C)C(C)(C)O6)ccc6ccc3c4c65)cc21
InChIInChI=1S/C37H33BO2/c1-35(2)30-10-8-7-9-26(30)27-17-14-24(21-31(27)35)25-16-11-22-13-19-29-32(38-39-36(3,4)37(5,6)40-38)20-15-23-12-18-28(25)33(22)34(23)29/h7-21H,1-6H3
InChIKeyOPENTWXRRSZXPA-UHFFFAOYSA-N
MW520.48 g/mol
LogP8.86
Rot. Bonds2

About 2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 88889202) has the molecular formula C37H33BO2 and a molecular weight of 520.48 g/mol. Its IUPAC name is 2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID88889202
Molecular FormulaC37H33BO2
Molecular Weight520.48 g/mol
Exact Mass520.26
IUPAC Name2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(B6OC(C)(C)C(C)(C)O6)ccc6ccc3c4c65)cc21
InChIInChI=1S/C37H33BO2/c1-35(2)30-10-8-7-9-26(30)27-17-14-24(21-31(27)35)25-16-11-22-13-19-29-32(38-39-36(3,4)37(5,6)40-38)20-15-23-12-18-28(25)33(22)34(23)29/h7-21H,1-6H3
InChIKeyOPENTWXRRSZXPA-UHFFFAOYSA-N
XLogP8.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
CID 59390153
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane
CID 158526891
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
2-[7-(9,9-dimethylfluoren-2-yl)-3,6,9,9-tetramethylfluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66721808
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
CID 123383419
1-(9,9-dimethylfluoren-2-yl)-6-[4-(9H-fluoren-1-yl)phenyl]pyrene
CID 143920877

Frequently Asked Questions

What is the IUPAC name of 2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 88889202) is 2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5c(B6OC(C)(C)C(C)(C)O6)ccc6ccc3c4c65)cc21.
What is the InChIKey of 2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OPENTWXRRSZXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BO2/c1-35(2)30-10-8-7-9-26(30)27-17-14-24(21-31(27)35)25-16-11-22-13-19-29-32(38-39-36(3,4)37(5,6)40-38)20-15-23-12-18-28(25)33(22)34(23)29/h7-21H,1-6H3.
What are the key properties of 2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 520.48 g/mol, XLogP of 8.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 88889202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).