2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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

C166H101N9S3 — CID 162218387

IUPAC2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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)cc(-c8ccccc8)n7)ccc6c54)s3)ccc2-c2cc3ccccc3cc21.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6sc(-c7ccc8c(c7)C7(c9ccccc9-8)c8ccccc8-c8cc9ccccc9cc87)nc6c54)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6sc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)nc6c54)c3)n2)cc1
InChIInChI=1S/C60H35N3S.C56H33N3S.C50H33N3S/c1-3-13-36(14-4-1)53-35-54(37-15-5-2-6-16-37)62-58(61-53)42-25-28-44-41(31-42)24-23-38-27-30-55-57(56(38)44)63-59(64-55)43-26-29-47-45-19-9-11-21-49(45)60(51(47)34-43)50-22-12-10-20-46(50)48-32-39-17-7-8-18-40(39)33-52(48)60;1-3-13-34(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;1-50(2)41-28-37(20-23-39(41)40-26-33-15-9-10-16-34(33)27-42(40)50)49-53-47-45(54-49)24-21-32-17-18-35-25-36(19-22-38(35)46(32)47)48-51-43(30-11-5-3-6-12-30)29-44(52-48)31-13-7-4-8-14-31/h1-35H;1-33H;3-29H,1-2H3
InChIKeyZTUAZXJQYVJFPL-UHFFFAOYSA-N
MW2317.90 g/mol
LogP43.48
Rot. Bonds12

About 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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 162218387) has the molecular formula C166H101N9S3 and a molecular weight of 2317.90 g/mol. Its IUPAC name is 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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 CID162218387
Molecular FormulaC166H101N9S3
Molecular Weight2317.90 g/mol
Exact Mass2315.73
IUPAC Name2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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)cc(-c8ccccc8)n7)ccc6c54)s3)ccc2-c2cc3ccccc3cc21.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6sc(-c7ccc8c(c7)C7(c9ccccc9-8)c8ccccc8-c8cc9ccccc9cc87)nc6c54)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6sc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)nc6c54)c3)n2)cc1
InChIInChI=1S/C60H35N3S.C56H33N3S.C50H33N3S/c1-3-13-36(14-4-1)53-35-54(37-15-5-2-6-16-37)62-58(61-53)42-25-28-44-41(31-42)24-23-38-27-30-55-57(56(38)44)63-59(64-55)43-26-29-47-45-19-9-11-21-49(45)60(51(47)34-43)50-22-12-10-20-46(50)48-32-39-17-7-8-18-40(39)33-52(48)60;1-3-13-34(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;1-50(2)41-28-37(20-23-39(41)40-26-33-15-9-10-16-34(33)27-42(40)50)49-53-47-45(54-49)24-21-32-17-18-35-25-36(19-22-38(35)46(32)47)48-51-43(30-11-5-3-6-12-30)29-44(52-48)31-13-7-4-8-14-31/h1-35H;1-33H;3-29H,1-2H3
InChIKeyZTUAZXJQYVJFPL-UHFFFAOYSA-N
XLogP43.48
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002317.90
LogP ≤ 543.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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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Related Compounds

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
9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine
CID 171607645
9,9-dimethyl-N-phenyl-N-[4-(2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]fluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[2-(4-phenylphenyl)naphtho[1,2-e][1,3]benzothiazol-9-yl]phenyl]fluoren-2-amine;9,9-diphenyl-N-(4-phenylphenyl)-N-[4-[2-(4-phenylphenyl)naphtho[1,2-e][1,3]benzothiazol-9-yl]phenyl]fluoren-2-amine
CID 167652149
9-[4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-ylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole;9-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;2,3-diphenyl-9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]naphtho[1,2-e]benzimidazole
CID 157258466
9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 134365455
9-[4-(1,9b-dimethyl-2,4a-dihydro-1H-dibenzothiophen-4-yl)-6-phenylpyrimidin-2-yl]-2-phenylnaphtho[1,2-e][1,3]benzothiazole
CID 163783401
18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086378
N-(7,7-dimethylbenzo[g]fluoren-9-yl)-N,2-diphenylnaphtho[1,2-e][1,3]benzothiazol-9-amine;N-phenyl-N-[4-(2-phenylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]naphthalen-2-amine;2-phenyl-9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]naphtho[1,2-e][1,3]benzoxazole
CID 160875323
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine
CID 176793263
2,4-diphenyl-6-[4-[17'-[3-(6-phenyl-2-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-7'-yl]phenyl]pyrimidine
CID 137492982
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl-1,3,5-triazine
CID 155465480
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)-1,3,5-triazine
CID 170268842

Frequently Asked Questions

What is the IUPAC name of 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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 162218387) is 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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)cc(-c8ccccc8)n7)ccc6c54)s3)ccc2-c2cc3ccccc3cc21.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(ccc5ccc6sc(-c7ccc8c(c7)C7(c9ccccc9-8)c8ccccc8-c8cc9ccccc9cc87)nc6c54)c3)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-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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 ZTUAZXJQYVJFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3S.C56H33N3S.C50H33N3S/c1-3-13-36(14-4-1)53-35-54(37-15-5-2-6-16-37)62-58(61-53)42-25-28-44-41(31-42)24-23-38-27-30-55-57(56(38)44)63-59(64-55)43-26-29-47-45-19-9-11-21-49(45)60(51(47)34-43)50-22-12-10-20-46(50)48-32-39-17-7-8-18-40(39)33-52(48)60;1-3-13-34(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;1-50(2)41-28-37(20-23-39(41)40-26-33-15-9-10-16-34(33)27-42(40)50)49-53-47-45(54-49)24-21-32-17-18-35-25-36(19-22-38(35)46(32)47)48-51-43(30-11-5-3-6-12-30)29-44(52-48)31-13-7-4-8-14-31/h1-35H;1-33H;3-29H,1-2H3.
What are the key properties of 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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 2317.90 g/mol, XLogP of 43.48, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,11-dimethylbenzo[b]fluoren-2-yl)-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzothiazole;9-(4,6-diphenylpyrimidin-2-yl)-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylnaphtho[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 162218387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).