2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane

C111H81ClN4O2S2 — CID 157468453

IUPAC2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane
SMILESCC1(C)OC(c2cccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccc(-c6ccccc6)cc5)c4)c3)c2)OC1(C)C.Clc1nc(-c2ccccc2)c2sc3ccccc3c2n1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5)c4)c3)cc2)cc1
InChIInChI=1S/C52H34N2S.C43H38O2.C16H9ClN2S/c1-4-14-35(15-5-1)37-26-28-38(29-27-37)45-32-44(36-16-6-2-7-17-36)33-46(34-45)42-22-12-20-40(30-42)41-21-13-23-43(31-41)52-53-49(39-18-8-3-9-19-39)51-50(54-52)47-24-10-11-25-48(47)55-51;1-42(2)43(3,4)45-41(44-42)37-20-12-18-35(26-37)34-17-11-19-36(25-34)40-28-38(31-15-9-6-10-16-31)27-39(29-40)33-23-21-32(22-24-33)30-13-7-5-8-14-30;17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15/h1-34H;5-29,41H,1-4H3;1-9H
InChIKeyBUTABJJSOFHTGR-UHFFFAOYSA-N
MW1602.48 g/mol
LogP31.30
Rot. Bonds14

About 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane

2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane (PubChem CID 157468453) has the molecular formula C111H81ClN4O2S2 and a molecular weight of 1602.48 g/mol. Its IUPAC name is 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane
PubChem CID157468453
Molecular FormulaC111H81ClN4O2S2
Molecular Weight1602.48 g/mol
Exact Mass1600.55
IUPAC Name2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane
SMILESCC1(C)OC(c2cccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccc(-c6ccccc6)cc5)c4)c3)c2)OC1(C)C.Clc1nc(-c2ccccc2)c2sc3ccccc3c2n1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5)c4)c3)cc2)cc1
InChIInChI=1S/C52H34N2S.C43H38O2.C16H9ClN2S/c1-4-14-35(15-5-1)37-26-28-38(29-27-37)45-32-44(36-16-6-2-7-17-36)33-46(34-45)42-22-12-20-40(30-42)41-21-13-23-43(31-41)52-53-49(39-18-8-3-9-19-39)51-50(54-52)47-24-10-11-25-48(47)55-51;1-42(2)43(3,4)45-41(44-42)37-20-12-18-35(26-37)34-17-11-19-36(25-34)40-28-38(31-15-9-6-10-16-31)27-39(29-40)33-23-21-32(22-24-33)30-13-7-5-8-14-30;17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15/h1-34H;5-29,41H,1-4H3;1-9H
InChIKeyBUTABJJSOFHTGR-UHFFFAOYSA-N
XLogP31.30
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001602.48
LogP ≤ 531.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane with MolForge

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Related Compounds

4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
2-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-6,7-dimethyl-4-phenylthieno[3,2-d]pyrimidine;2-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159159040
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-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
2-[3-[3-(3,4-diphenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229435
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane?
The IUPAC name of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane (CID 157468453) is 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane?
The canonical SMILES for 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane is CC1(C)OC(c2cccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccc(-c6ccccc6)cc5)c4)c3)c2)OC1(C)C.Clc1nc(-c2ccccc2)c2sc3ccccc3c2n1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)cc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5)c4)c3)cc2)cc1.
What is the InChIKey of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane?
The InChIKey is BUTABJJSOFHTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S.C43H38O2.C16H9ClN2S/c1-4-14-35(15-5-1)37-26-28-38(29-27-37)45-32-44(36-16-6-2-7-17-36)33-46(34-45)42-22-12-20-40(30-42)41-21-13-23-43(31-41)52-53-49(39-18-8-3-9-19-39)51-50(54-52)47-24-10-11-25-48(47)55-51;1-42(2)43(3,4)45-41(44-42)37-20-12-18-35(26-37)34-17-11-19-36(25-34)40-28-38(31-15-9-6-10-16-31)27-39(29-40)33-23-21-32(22-24-33)30-13-7-5-8-14-30;17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15/h1-34H;5-29,41H,1-4H3;1-9H.
What are the key properties of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane?
2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane has a molecular weight of 1602.48 g/mol, XLogP of 31.30, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3-dioxolane is sourced from PubChem (CID 157468453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).