2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole

C142H88N10S3 — CID 158185451

IUPAC2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole
SMILESCC1(C)c2cc(-c3nc4c(ccc5ccc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c54)s3)ccc2-c2cc3ccccc3cc21.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4ccc5ccccc5c4c4nc(-c5ccccc5)sc34)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6sc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)nc6c54)c3)n2)cc1
InChIInChI=1S/C56H33N3S.C49H32N4S.C37H23N3S/c1-3-13-34(14-4-1)49-33-50(35-15-5-2-6-16-35)58-54(57-49)38-25-28-40-37(31-38)24-23-36-27-30-51-53(52(36)40)59-55(60-51)39-26-29-44-43-19-9-12-22-47(43)56(48(44)32-39)45-20-10-7-17-41(45)42-18-8-11-21-46(42)56;1-49(2)40-28-36(20-23-38(40)39-26-32-15-9-10-16-33(32)27-41(39)49)48-50-44-42(54-48)24-21-29-17-18-34-25-35(19-22-37(34)43(29)44)47-52-45(30-11-5-3-6-12-30)51-46(53-47)31-13-7-4-8-14-31;1-4-13-25(14-5-1)31-23-32(26-15-6-2-7-16-26)39-36(38-31)30-22-28-21-20-24-12-10-11-19-29(24)33(28)34-35(30)41-37(40-34)27-17-8-3-9-18-27/h1-33H;3-28H,1-2H3;1-23H
InChIKeyFZBXFCOBNDMRRB-UHFFFAOYSA-N
MW2030.54 g/mol
LogP37.38
Rot. Bonds12

About 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole

2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole (PubChem CID 158185451) has the molecular formula C142H88N10S3 and a molecular weight of 2030.54 g/mol. Its IUPAC name is 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole
PubChem CID158185451
Molecular FormulaC142H88N10S3
Molecular Weight2030.54 g/mol
Exact Mass2028.64
IUPAC Name2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole
SMILESCC1(C)c2cc(-c3nc4c(ccc5ccc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c54)s3)ccc2-c2cc3ccccc3cc21.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4ccc5ccccc5c4c4nc(-c5ccccc5)sc34)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6sc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)nc6c54)c3)n2)cc1
InChIInChI=1S/C56H33N3S.C49H32N4S.C37H23N3S/c1-3-13-34(14-4-1)49-33-50(35-15-5-2-6-16-35)58-54(57-49)38-25-28-40-37(31-38)24-23-36-27-30-51-53(52(36)40)59-55(60-51)39-26-29-44-43-19-9-12-22-47(43)56(48(44)32-39)45-20-10-7-17-41(45)42-18-8-11-21-46(42)56;1-49(2)40-28-36(20-23-38(40)39-26-32-15-9-10-16-33(32)27-41(39)49)48-50-44-42(54-48)24-21-29-17-18-34-25-35(19-22-37(34)43(29)44)47-52-45(30-11-5-3-6-12-30)51-46(53-47)31-13-7-4-8-14-31;1-4-13-25(14-5-1)31-23-32(26-15-6-2-7-16-26)39-36(38-31)30-22-28-21-20-24-12-10-11-19-29(24)33(28)34-35(30)41-37(40-34)27-17-8-3-9-18-27/h1-33H;3-28H,1-2H3;1-23H
InChIKeyFZBXFCOBNDMRRB-UHFFFAOYSA-N
XLogP37.38
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002030.54
LogP ≤ 537.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole (CID 158185451) is 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole is CC1(C)c2cc(-c3nc4c(ccc5ccc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c54)s3)ccc2-c2cc3ccccc3cc21.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4ccc5ccccc5c4c4nc(-c5ccccc5)sc34)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6sc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)nc6c54)c3)n2)cc1.
What is the InChIKey of 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole?
The InChIKey is FZBXFCOBNDMRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N3S.C49H32N4S.C37H23N3S/c1-3-13-34(14-4-1)49-33-50(35-15-5-2-6-16-35)58-54(57-49)38-25-28-40-37(31-38)24-23-36-27-30-51-53(52(36)40)59-55(60-51)39-26-29-44-43-19-9-12-22-47(43)56(48(44)32-39)45-20-10-7-17-41(45)42-18-8-11-21-46(42)56;1-49(2)40-28-36(20-23-38(40)39-26-32-15-9-10-16-33(32)27-41(39)49)48-50-44-42(54-48)24-21-29-17-18-34-25-35(19-22-37(34)43(29)44)47-52-45(30-11-5-3-6-12-30)51-46(53-47)31-13-7-4-8-14-31;1-4-13-25(14-5-1)31-23-32(26-15-6-2-7-16-26)39-36(38-31)30-22-28-21-20-24-12-10-11-19-29(24)33(28)34-35(30)41-37(40-34)27-17-8-3-9-18-27/h1-33H;3-28H,1-2H3;1-23H.
What are the key properties of 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole?
2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole has a molecular weight of 2030.54 g/mol, XLogP of 37.38, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-e][1,3]benzothiazole;4-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 158185451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).