2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

C39H32BN3O2S — CID 140797011

IUPAC2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5sc6ccccc6c5c4)n3)cc2)OC1(C)C
InChIInChI=1S/C39H32BN3O2S/c1-38(2)39(3,4)45-40(44-38)30-21-18-28(19-22-30)36-41-35(27-16-14-26(15-17-27)25-10-6-5-7-11-25)42-37(43-36)29-20-23-34-32(24-29)31-12-8-9-13-33(31)46-34/h5-24H,1-4H3
InChIKeySYXCYFVNDZGAPS-UHFFFAOYSA-N
MW617.58 g/mol
LogP9.21
Rot. Bonds5

About 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 140797011) has the molecular formula C39H32BN3O2S and a molecular weight of 617.58 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID140797011
Molecular FormulaC39H32BN3O2S
Molecular Weight617.58 g/mol
Exact Mass617.23
IUPAC Name2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5sc6ccccc6c5c4)n3)cc2)OC1(C)C
InChIInChI=1S/C39H32BN3O2S/c1-38(2)39(3,4)45-40(44-38)30-21-18-28(19-22-30)36-41-35(27-16-14-26(15-17-27)25-10-6-5-7-11-25)42-37(43-36)29-20-23-34-32(24-29)31-12-8-9-13-33(31)46-34/h5-24H,1-4H3
InChIKeySYXCYFVNDZGAPS-UHFFFAOYSA-N
XLogP9.21
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.58
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 140797011) is 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-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-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5sc6ccccc6c5c4)n3)cc2)OC1(C)C.
What is the InChIKey of 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is SYXCYFVNDZGAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BN3O2S/c1-38(2)39(3,4)45-40(44-38)30-21-18-28(19-22-30)36-41-35(27-16-14-26(15-17-27)25-10-6-5-7-11-25)42-37(43-36)29-20-23-34-32(24-29)31-12-8-9-13-33(31)46-34/h5-24H,1-4H3.
What are the key properties of 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 617.58 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 140797011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).