2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

C37H30BN3O2S — CID 140796915

IUPAC2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccc7ccccc7c6c5c4)n3)cc2)OC1(C)C
InChIInChI=1S/C37H30BN3O2S/c1-36(2)37(3,4)43-38(42-36)27-18-14-25(15-19-27)34-39-33(24-11-6-5-7-12-24)40-35(41-34)26-17-20-30-29(22-26)32-28-13-9-8-10-23(28)16-21-31(32)44-30/h5-22H,1-4H3
InChIKeyGAUAGPVOKPLMGB-UHFFFAOYSA-N
MW591.55 g/mol
LogP8.69
Rot. Bonds4

About 2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 140796915) has the molecular formula C37H30BN3O2S and a molecular weight of 591.55 g/mol. Its IUPAC name is 2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID140796915
Molecular FormulaC37H30BN3O2S
Molecular Weight591.55 g/mol
Exact Mass591.22
IUPAC Name2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccc7ccccc7c6c5c4)n3)cc2)OC1(C)C
InChIInChI=1S/C37H30BN3O2S/c1-36(2)37(3,4)43-38(42-36)27-18-14-25(15-19-27)34-39-33(24-11-6-5-7-12-24)40-35(41-34)26-17-20-30-29(22-26)32-28-13-9-8-10-23(28)16-21-31(32)44-30/h5-22H,1-4H3
InChIKeyGAUAGPVOKPLMGB-UHFFFAOYSA-N
XLogP8.69
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 140796915) is 2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccc7ccccc7c6c5c4)n3)cc2)OC1(C)C.
What is the InChIKey of 2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is GAUAGPVOKPLMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30BN3O2S/c1-36(2)37(3,4)43-38(42-36)27-18-14-25(15-19-27)34-39-33(24-11-6-5-7-12-24)40-35(41-34)26-17-20-30-29(22-26)32-28-13-9-8-10-23(28)16-21-31(32)44-30/h5-22H,1-4H3.
What are the key properties of 2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 591.55 g/mol, XLogP of 8.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphtho[2,1-b][1]benzothiol-10-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 140796915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).