2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole

C129H79N9S6 — CID 159601324

IUPAC2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc5sc6cccc(-c7nc8ccccc8s7)c6c45)nc(-c4cccc(-c5ccccc5)c4)n3)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc5sc6cccc(-c7nc8ccccc8s7)c6c45)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4cccc5sc6cccc(-c7nc8ccccc8s7)c6c45)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C47H29N3S2.2C41H25N3S2/c1-3-12-30(13-4-1)32-24-26-33(27-25-32)39-29-40(49-46(48-39)35-17-9-16-34(28-35)31-14-5-2-6-15-31)36-18-10-22-42-44(36)45-37(19-11-23-43(45)51-42)47-50-38-20-7-8-21-41(38)52-47;1-3-12-26(13-4-1)28-16-9-17-29(24-28)33-25-34(43-40(42-33)27-14-5-2-6-15-27)30-18-10-22-36-38(30)39-31(19-11-23-37(39)45-36)41-44-32-20-7-8-21-35(32)46-41;1-3-11-26(12-4-1)27-21-23-28(24-22-27)33-25-34(43-40(42-33)29-13-5-2-6-14-29)30-15-9-19-36-38(30)39-31(16-10-20-37(39)45-36)41-44-32-17-7-8-18-35(32)46-41/h1-29H;2*1-25H
InChIKeyMLNDXOMDNTYHJQ-UHFFFAOYSA-N
MW1947.52 g/mol
LogP37.03
Rot. Bonds16

About 2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole

2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole (PubChem CID 159601324) has the molecular formula C129H79N9S6 and a molecular weight of 1947.52 g/mol. Its IUPAC name is 2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
PubChem CID159601324
Molecular FormulaC129H79N9S6
Molecular Weight1947.52 g/mol
Exact Mass1945.48
IUPAC Name2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc5sc6cccc(-c7nc8ccccc8s7)c6c45)nc(-c4cccc(-c5ccccc5)c4)n3)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc5sc6cccc(-c7nc8ccccc8s7)c6c45)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4cccc5sc6cccc(-c7nc8ccccc8s7)c6c45)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C47H29N3S2.2C41H25N3S2/c1-3-12-30(13-4-1)32-24-26-33(27-25-32)39-29-40(49-46(48-39)35-17-9-16-34(28-35)31-14-5-2-6-15-31)36-18-10-22-42-44(36)45-37(19-11-23-43(45)51-42)47-50-38-20-7-8-21-41(38)52-47;1-3-12-26(13-4-1)28-16-9-17-29(24-28)33-25-34(43-40(42-33)27-14-5-2-6-15-27)30-18-10-22-36-38(30)39-31(19-11-23-37(39)45-36)41-44-32-20-7-8-21-35(32)46-41;1-3-11-26(12-4-1)27-21-23-28(24-22-27)33-25-34(43-40(42-33)29-13-5-2-6-14-29)30-15-9-19-36-38(30)39-31(16-10-20-37(39)45-36)41-44-32-17-7-8-18-35(32)46-41/h1-29H;2*1-25H
InChIKeyMLNDXOMDNTYHJQ-UHFFFAOYSA-N
XLogP37.03
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001947.52
LogP ≤ 537.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 148966592
2-[9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzothiazole
CID 148624256
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]-1,3-benzothiazole
CID 147631874
2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole
CID 153077679
2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837
6-[3-[3-[2-[6-(1,3-benzothiazol-2-yl)dibenzofuran-1-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 147554645
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328928
2-phenyl-6-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 170681628
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 147316036
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 158968837
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
CID 147940482

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole (CID 159601324) is 2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3cc(-c4cccc5sc6cccc(-c7nc8ccccc8s7)c6c45)nc(-c4cccc(-c5ccccc5)c4)n3)cc2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc5sc6cccc(-c7nc8ccccc8s7)c6c45)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2cccc(-c3cc(-c4cccc5sc6cccc(-c7nc8ccccc8s7)c6c45)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole?
The InChIKey is MLNDXOMDNTYHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S2.2C41H25N3S2/c1-3-12-30(13-4-1)32-24-26-33(27-25-32)39-29-40(49-46(48-39)35-17-9-16-34(28-35)31-14-5-2-6-15-31)36-18-10-22-42-44(36)45-37(19-11-23-43(45)51-42)47-50-38-20-7-8-21-41(38)52-47;1-3-12-26(13-4-1)28-16-9-17-29(24-28)33-25-34(43-40(42-33)27-14-5-2-6-15-27)30-18-10-22-36-38(30)39-31(19-11-23-37(39)45-36)41-44-32-20-7-8-21-35(32)46-41;1-3-11-26(12-4-1)27-21-23-28(24-22-27)33-25-34(43-40(42-33)29-13-5-2-6-14-29)30-15-9-19-36-38(30)39-31(16-10-20-37(39)45-36)41-44-32-17-7-8-18-35(32)46-41/h1-29H;2*1-25H.
What are the key properties of 2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole?
2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole has a molecular weight of 1947.52 g/mol, XLogP of 37.03, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole;2-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 159601324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).