8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C50H54B3ClO8 — CID 162211794

IUPAC8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2oc2ccc4ccccc4c23)OC1(C)C.Clc1cccc2c1oc1ccc3ccccc3c12
InChIInChI=1S/C22H21BO3.C16H9ClO.C12H24B2O4/c1-21(2)22(3,4)26-23(25-21)17-11-7-10-16-19-15-9-6-5-8-14(15)12-13-18(19)24-20(16)17;17-13-7-3-6-12-15-11-5-2-1-4-10(11)8-9-14(15)18-16(12)13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-13H,1-4H3;1-9H;1-8H3
InChIKeyZSYAUGCMQLSWGD-UHFFFAOYSA-N
MW850.86 g/mol
LogP12.68
Rot. Bonds2

About 8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162211794) has the molecular formula C50H54B3ClO8 and a molecular weight of 850.86 g/mol. Its IUPAC name is 8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID162211794
Molecular FormulaC50H54B3ClO8
Molecular Weight850.86 g/mol
Exact Mass850.38
IUPAC Name8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2oc2ccc4ccccc4c23)OC1(C)C.Clc1cccc2c1oc1ccc3ccccc3c12
InChIInChI=1S/C22H21BO3.C16H9ClO.C12H24B2O4/c1-21(2)22(3,4)26-23(25-21)17-11-7-10-16-19-15-9-6-5-8-14(15)12-13-18(19)24-20(16)17;17-13-7-3-6-12-15-11-5-2-1-4-10(11)8-9-14(15)18-16(12)13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-13H,1-4H3;1-9H;1-8H3
InChIKeyZSYAUGCMQLSWGD-UHFFFAOYSA-N
XLogP12.68
TPSA81.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.86
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
N,N-bis(4-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-4-(4-phenylphenyl)aniline;8-chloronaphtho[2,1-b][1]benzofuran;methane;N-[4-(4-phenylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 158964418
4,4,5,5-tetramethyl-2-(8-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl)-1,3,2-dioxaborolane
CID 170902506
N-naphthalen-2-yl-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-amine
CID 154697102
9-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]carbazole
CID 156903324
1-chloro-6-triphenylen-2-yldibenzofuran;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane;uranium
CID 158232144
CID 161053768
CID 161053768
3-[3-(3-bromophenyl)phenyl]phenanthro[9,10-b]pyrazine;3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane
CID 158252375
8-chloro-3-phenylnaphtho[2,1-b][1]benzofuran
CID 155335388
2-(7-fluorodibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151271926
4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane
CID 140783596
4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 140946516

Frequently Asked Questions

What is the IUPAC name of 8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162211794) is 8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2oc2ccc4ccccc4c23)OC1(C)C.Clc1cccc2c1oc1ccc3ccccc3c12.
What is the InChIKey of 8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is ZSYAUGCMQLSWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.C16H9ClO.C12H24B2O4/c1-21(2)22(3,4)26-23(25-21)17-11-7-10-16-19-15-9-6-5-8-14(15)12-13-18(19)24-20(16)17;17-13-7-3-6-12-15-11-5-2-1-4-10(11)8-9-14(15)18-16(12)13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-13H,1-4H3;1-9H;1-8H3.
What are the key properties of 8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 850.86 g/mol, XLogP of 12.68, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloronaphtho[2,1-b][1]benzofuran;4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzofuran-8-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 162211794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).