2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

C92H66BClN10O2S2 — CID 157338623

IUPAC2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)OB(c2cccc3c2sc2c(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)nc23)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3sc3c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc34)cc2)cc1
InChIInChI=1S/C43H27N5S.C34H29BN2O2S.C15H10ClN3/c1-5-14-28(15-6-1)29-24-26-30(27-25-29)36-39-37(45-40(44-36)31-16-7-2-8-17-31)34-22-13-23-35(38(34)49-39)43-47-41(32-18-9-3-10-19-32)46-42(48-43)33-20-11-4-12-21-33;1-33(2)34(3,4)39-35(38-33)27-17-11-16-26-29-31(40-30(26)27)28(36-32(37-29)25-14-9-6-10-15-25)24-20-18-23(19-21-24)22-12-7-5-8-13-22;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-27H;5-21H,1-4H3;1-10H
InChIKeyBGDCTTRGJZWXPN-UHFFFAOYSA-N
MW1454.01 g/mol
LogP23.04
Rot. Bonds12

About 2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 157338623) has the molecular formula C92H66BClN10O2S2 and a molecular weight of 1454.01 g/mol. Its IUPAC name is 2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID157338623
Molecular FormulaC92H66BClN10O2S2
Molecular Weight1454.01 g/mol
Exact Mass1452.46
IUPAC Name2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)OB(c2cccc3c2sc2c(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)nc23)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3sc3c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc34)cc2)cc1
InChIInChI=1S/C43H27N5S.C34H29BN2O2S.C15H10ClN3/c1-5-14-28(15-6-1)29-24-26-30(27-25-29)36-39-37(45-40(44-36)31-16-7-2-8-17-31)34-22-13-23-35(38(34)49-39)43-47-41(32-18-9-3-10-19-32)46-42(48-43)33-20-11-4-12-21-33;1-33(2)34(3,4)39-35(38-33)27-17-11-16-26-29-31(40-30(26)27)28(36-32(37-29)25-14-9-6-10-15-25)24-20-18-23(19-21-24)22-12-7-5-8-13-22;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-27H;5-21H,1-4H3;1-10H
InChIKeyBGDCTTRGJZWXPN-UHFFFAOYSA-N
XLogP23.04
TPSA147.36 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.01
LogP ≤ 523.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 161003612
4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160610173
2-chloro-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-(5-naphtho[2,3-b][1]benzothiol-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 163923420
(2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161432281
2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 153231491
2-phenyl-4-(3-phenylphenyl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 160994394
2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 142748669
4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane
CID 159290489
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
2-chloro-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine;2-dibenzofuran-4-yl-4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]phenyl]-1,3,5-triazine
CID 160760969
2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131745817
2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 149165820

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 157338623) is 2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)OB(c2cccc3c2sc2c(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)nc23)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3sc3c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc34)cc2)cc1.
What is the InChIKey of 2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BGDCTTRGJZWXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5S.C34H29BN2O2S.C15H10ClN3/c1-5-14-28(15-6-1)29-24-26-30(27-25-29)36-39-37(45-40(44-36)31-16-7-2-8-17-31)34-22-13-23-35(38(34)49-39)43-47-41(32-18-9-3-10-19-32)46-42(48-43)33-20-11-4-12-21-33;1-33(2)34(3,4)39-35(38-33)27-17-11-16-26-29-31(40-30(26)27)28(36-32(37-29)25-14-9-6-10-15-25)24-20-18-23(19-21-24)22-12-7-5-8-13-22;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1-27H;5-21H,1-4H3;1-10H.
What are the key properties of 2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1454.01 g/mol, XLogP of 23.04, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 157338623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).