2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C96H70BBrN6O2S2 — CID 157100926

IUPAC2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3cccc4c3sc3ccccc34)c2)OC1(C)C.c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C45H29N3S.C30H27BO2S.C21H14BrN3/c1-4-14-30(15-5-1)35-27-36(29-37(28-35)38-23-13-24-40-39-22-10-11-25-41(39)49-42(38)40)33-20-12-21-34(26-33)45-47-43(31-16-6-2-7-17-31)46-44(48-45)32-18-8-3-9-19-32;1-29(2)30(3,4)33-31(32-29)23-18-21(20-11-6-5-7-12-20)17-22(19-23)24-14-10-15-26-25-13-8-9-16-27(25)34-28(24)26;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-29H;5-19H,1-4H3;1-14H
InChIKeyAFTDNFUKBKKHEQ-UHFFFAOYSA-N
MW1494.51 g/mol
LogP25.56
Rot. Bonds12

About 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157100926) has the molecular formula C96H70BBrN6O2S2 and a molecular weight of 1494.51 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID157100926
Molecular FormulaC96H70BBrN6O2S2
Molecular Weight1494.51 g/mol
Exact Mass1492.43
IUPAC Name2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3cccc4c3sc3ccccc34)c2)OC1(C)C.c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3cccc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/C45H29N3S.C30H27BO2S.C21H14BrN3/c1-4-14-30(15-5-1)35-27-36(29-37(28-35)38-23-13-24-40-39-22-10-11-25-41(39)49-42(38)40)33-20-12-21-34(26-33)45-47-43(31-16-6-2-7-17-31)46-44(48-45)32-18-8-3-9-19-32;1-29(2)30(3,4)33-31(32-29)23-18-21(20-11-6-5-7-12-20)17-22(19-23)24-14-10-15-26-25-13-8-9-16-27(25)34-28(24)26;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-29H;5-19H,1-4H3;1-14H
InChIKeyAFTDNFUKBKKHEQ-UHFFFAOYSA-N
XLogP25.56
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001494.51
LogP ≤ 525.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(3-Dibenzothiophen-4-ylphenyl)-4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 89992088
2-[3-(6-Bromodibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 117855526
2-(8-Bromodibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 118491055
2-(3-Bromo-5-phenylphenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 126592497
2-[4-(8-Bromodibenzothiophen-1-yl)phenyl]-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 134198647
2-(8-Bromodibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 134198741
2-(8-Bromodibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 134198793
2-(3-Bromophenyl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 135153743
2-[4-(8-Bromodibenzothiophen-1-yl)phenyl]-4-(6,7-dihydrodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazine
CID 138617953
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
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
2,4-Diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946510

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157100926) is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2cc(-c3ccccc3)cc(-c3cccc4c3sc3ccccc34)c2)OC1(C)C.c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3cccc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is AFTDNFUKBKKHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S.C30H27BO2S.C21H14BrN3/c1-4-14-30(15-5-1)35-27-36(29-37(28-35)38-23-13-24-40-39-22-10-11-25-41(39)49-42(38)40)33-20-12-21-34(26-33)45-47-43(31-16-6-2-7-17-31)46-44(48-45)32-18-8-3-9-19-32;1-29(2)30(3,4)33-31(32-29)23-18-21(20-11-6-5-7-12-20)17-22(19-23)24-14-10-15-26-25-13-8-9-16-27(25)34-28(24)26;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-29H;5-19H,1-4H3;1-14H.
What are the key properties of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1494.51 g/mol, XLogP of 25.56, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(3-dibenzothiophen-4-yl-5-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(3-dibenzothiophen-4-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157100926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).