2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole

C183H119N9S4 — CID 159051447

IUPAC2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole
SMILESCc1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2nc(-c3ccc(-c4ccccc4)cc3)sc2c1.c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c4nc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)sc4c3)c2)cc1.c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c4nc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)sc4c3)c2)cc1.c1cncc(-c2ccc(-c3ccc(-c4nc5c(-c6ccnc7ccccc67)cc(-c6cccc7cnccc67)cc5s4)cc3)cc2)c1
InChIInChI=1S/C49H33NS.C47H31N3S.C45H29NS.C42H26N4S/c1-5-15-34(16-6-1)38-23-13-25-40(29-38)43-32-46(41-26-14-24-39(30-41)35-17-7-2-8-18-35)48-47(33-43)51-49(50-48)42-27-28-44(36-19-9-3-10-20-36)45(31-42)37-21-11-4-12-22-37;1-3-11-32(12-4-1)34-15-7-17-36(23-34)42-28-44(37-18-8-16-35(24-37)33-13-5-2-6-14-33)46-45(29-42)51-47(50-46)43-26-40(38-19-9-21-48-30-38)25-41(27-43)39-20-10-22-49-31-39;1-28-25-37(43-42(26-28)47-44(46-43)31-21-19-30(20-22-31)29-11-3-2-4-12-29)32-23-24-36-35-15-7-10-18-40(35)45(41(36)27-32)38-16-8-5-13-33(38)34-14-6-9-17-39(34)45;1-2-9-39-37(7-1)36(19-22-45-39)38-23-33(34-8-3-5-32-26-44-21-18-35(32)34)24-40-41(38)46-42(47-40)30-16-14-28(15-17-30)27-10-12-29(13-11-27)31-6-4-20-43-25-31/h1-33H;1-31H;2-27H,1H3;1-26H
InChIKeyJXHWEGMRWGJBQV-UHFFFAOYSA-N
MW2572.30 g/mol
LogP49.79
Rot. Bonds22

About 2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole

2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole (PubChem CID 159051447) has the molecular formula C183H119N9S4 and a molecular weight of 2572.30 g/mol. Its IUPAC name is 2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole
PubChem CID159051447
Molecular FormulaC183H119N9S4
Molecular Weight2572.30 g/mol
Exact Mass2569.85
IUPAC Name2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole
SMILESCc1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2nc(-c3ccc(-c4ccccc4)cc3)sc2c1.c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c4nc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)sc4c3)c2)cc1.c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c4nc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)sc4c3)c2)cc1.c1cncc(-c2ccc(-c3ccc(-c4nc5c(-c6ccnc7ccccc67)cc(-c6cccc7cnccc67)cc5s4)cc3)cc2)c1
InChIInChI=1S/C49H33NS.C47H31N3S.C45H29NS.C42H26N4S/c1-5-15-34(16-6-1)38-23-13-25-40(29-38)43-32-46(41-26-14-24-39(30-41)35-17-7-2-8-18-35)48-47(33-43)51-49(50-48)42-27-28-44(36-19-9-3-10-20-36)45(31-42)37-21-11-4-12-22-37;1-3-11-32(12-4-1)34-15-7-17-36(23-34)42-28-44(37-18-8-16-35(24-37)33-13-5-2-6-14-33)46-45(29-42)51-47(50-46)43-26-40(38-19-9-21-48-30-38)25-41(27-43)39-20-10-22-49-31-39;1-28-25-37(43-42(26-28)47-44(46-43)31-21-19-30(20-22-31)29-11-3-2-4-12-29)32-23-24-36-35-15-7-10-18-40(35)45(41(36)27-32)38-16-8-5-13-33(38)34-14-6-9-17-39(34)45;1-2-9-39-37(7-1)36(19-22-45-39)38-23-33(34-8-3-5-32-26-44-21-18-35(32)34)24-40-41(38)46-42(47-40)30-16-14-28(15-17-30)27-10-12-29(13-11-27)31-6-4-20-43-25-31/h1-33H;1-31H;2-27H,1H3;1-26H
InChIKeyJXHWEGMRWGJBQV-UHFFFAOYSA-N
XLogP49.79
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002572.30
LogP ≤ 549.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole (CID 159051447) is 2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole is Cc1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2nc(-c3ccc(-c4ccccc4)cc3)sc2c1.c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c4nc(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)sc4c3)c2)cc1.c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c4nc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)sc4c3)c2)cc1.c1cncc(-c2ccc(-c3ccc(-c4nc5c(-c6ccnc7ccccc67)cc(-c6cccc7cnccc67)cc5s4)cc3)cc2)c1.
What is the InChIKey of 2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole?
The InChIKey is JXHWEGMRWGJBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NS.C47H31N3S.C45H29NS.C42H26N4S/c1-5-15-34(16-6-1)38-23-13-25-40(29-38)43-32-46(41-26-14-24-39(30-41)35-17-7-2-8-18-35)48-47(33-43)51-49(50-48)42-27-28-44(36-19-9-3-10-20-36)45(31-42)37-21-11-4-12-22-37;1-3-11-32(12-4-1)34-15-7-17-36(23-34)42-28-44(37-18-8-16-35(24-37)33-13-5-2-6-14-33)46-45(29-42)51-47(50-46)43-26-40(38-19-9-21-48-30-38)25-41(27-43)39-20-10-22-49-31-39;1-28-25-37(43-42(26-28)47-44(46-43)31-21-19-30(20-22-31)29-11-3-2-4-12-29)32-23-24-36-35-15-7-10-18-40(35)45(41(36)27-32)38-16-8-5-13-33(38)34-14-6-9-17-39(34)45;1-2-9-39-37(7-1)36(19-22-45-39)38-23-33(34-8-3-5-32-26-44-21-18-35(32)34)24-40-41(38)46-42(47-40)30-16-14-28(15-17-30)27-10-12-29(13-11-27)31-6-4-20-43-25-31/h1-33H;1-31H;2-27H,1H3;1-26H.
What are the key properties of 2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole?
2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole has a molecular weight of 2572.30 g/mol, XLogP of 49.79, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;2-(3,5-dipyridin-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3-benzothiazole;6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzothiazole;6-methyl-2-(4-phenylphenyl)-4-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 159051447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).