2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole

C33H26BNO3S — CID 175634762

IUPAC2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole
SMILESCC1(C)OB(c2cccc3sc4c5ccccc5c(-c5nc6c(ccc7ccccc76)o5)cc4c23)OC1(C)C
InChIInChI=1S/C33H26BNO3S/c1-32(2)33(3,4)38-34(37-32)25-14-9-15-27-28(25)24-18-23(21-12-7-8-13-22(21)30(24)39-27)31-35-29-20-11-6-5-10-19(20)16-17-26(29)36-31/h5-18H,1-4H3
InChIKeyMHDWTTROMYGYHS-UHFFFAOYSA-N
MW527.45 g/mol
LogP8.47
Rot. Bonds2

About 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole

2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole (PubChem CID 175634762) has the molecular formula C33H26BNO3S and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole
PubChem CID175634762
Molecular FormulaC33H26BNO3S
Molecular Weight527.45 g/mol
Exact Mass527.17
IUPAC Name2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole
SMILESCC1(C)OB(c2cccc3sc4c5ccccc5c(-c5nc6c(ccc7ccccc76)o5)cc4c23)OC1(C)C
InChIInChI=1S/C33H26BNO3S/c1-32(2)33(3,4)38-34(37-32)25-14-9-15-27-28(25)24-18-23(21-12-7-8-13-22(21)30(24)39-27)31-35-29-20-11-6-5-10-19(20)16-17-26(29)36-31/h5-18H,1-4H3
InChIKeyMHDWTTROMYGYHS-UHFFFAOYSA-N
XLogP8.47
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
2-pyren-1-ylbenzo[e][1,3]benzoxazole
CID 71545071
2-dibenzothiophen-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[3,2-f][1,3]benzoxazole
CID 170776704
9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 177081450
5-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 176647315
N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine
CID 154697219
6-naphthalen-1-yl-19-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1,3,5,7,9(24),11(23),12,14(22),16(21),17,19-undecaene
CID 162700636
4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 140946516
9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 177082399
bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium
CID 139246627
4,4,5,5-tetramethyl-2-(23-thiahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-13-yl)-1,3,2-dioxaborolane
CID 162733174

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole?
The IUPAC name of 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole (CID 175634762) is 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole.
What is the SMILES notation for 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole?
The canonical SMILES for 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole is CC1(C)OB(c2cccc3sc4c5ccccc5c(-c5nc6c(ccc7ccccc76)o5)cc4c23)OC1(C)C.
What is the InChIKey of 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole?
The InChIKey is MHDWTTROMYGYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BNO3S/c1-32(2)33(3,4)38-34(37-32)25-14-9-15-27-28(25)24-18-23(21-12-7-8-13-22(21)30(24)39-27)31-35-29-20-11-6-5-10-19(20)16-17-26(29)36-31/h5-18H,1-4H3.
What are the key properties of 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole?
2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole has a molecular weight of 527.45 g/mol, XLogP of 8.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole is sourced from PubChem (CID 175634762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).