2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole

C153H100N4S4 — CID 158857669

IUPAC2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2ccc(C3(c4ccccc4)c4ccccc4-c4ccc(-c5nc6ccccc6s5)cc43)cc21.c1ccc(C2(c3ccc4c(ccc5ccccc54)c3)c3ccccc3-c3ccc(-c4nc5ccccc5s4)cc32)cc1.c1ccc(C2(c3ccc4ccccc4c3)c3ccccc3-c3ccc(-c4nc5ccccc5s4)cc32)cc1.c1ccc(C2(c3ccc4ccccc4c3)c3ccccc3-c3ccc(-c4nc5ccccc5s4)cc32)cc1
InChIInChI=1S/C41H29NS.C40H25NS.2C36H23NS/c1-40(2)33-16-8-6-14-29(33)31-23-21-28(25-35(31)40)41(27-12-4-3-5-13-27)34-17-9-7-15-30(34)32-22-20-26(24-36(32)41)39-42-37-18-10-11-19-38(37)43-39;1-2-11-29(12-3-1)40(30-21-23-32-27(24-30)19-18-26-10-4-5-13-31(26)32)35-15-7-6-14-33(35)34-22-20-28(25-36(34)40)39-41-37-16-8-9-17-38(37)42-39;2*1-2-12-27(13-3-1)36(28-20-18-24-10-4-5-11-25(24)22-28)31-15-7-6-14-29(31)30-21-19-26(23-32(30)36)35-37-33-16-8-9-17-34(33)38-35/h3-25H,1-2H3;1-25H;2*1-23H
InChIKeyJAGKMWAUSBGBHM-UHFFFAOYSA-N
MW2122.78 g/mol
LogP40.22
Rot. Bonds12

About 2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole

2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole (PubChem CID 158857669) has the molecular formula C153H100N4S4 and a molecular weight of 2122.78 g/mol. Its IUPAC name is 2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole
PubChem CID158857669
Molecular FormulaC153H100N4S4
Molecular Weight2122.78 g/mol
Exact Mass2120.68
IUPAC Name2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2ccc(C3(c4ccccc4)c4ccccc4-c4ccc(-c5nc6ccccc6s5)cc43)cc21.c1ccc(C2(c3ccc4c(ccc5ccccc54)c3)c3ccccc3-c3ccc(-c4nc5ccccc5s4)cc32)cc1.c1ccc(C2(c3ccc4ccccc4c3)c3ccccc3-c3ccc(-c4nc5ccccc5s4)cc32)cc1.c1ccc(C2(c3ccc4ccccc4c3)c3ccccc3-c3ccc(-c4nc5ccccc5s4)cc32)cc1
InChIInChI=1S/C41H29NS.C40H25NS.2C36H23NS/c1-40(2)33-16-8-6-14-29(33)31-23-21-28(25-35(31)40)41(27-12-4-3-5-13-27)34-17-9-7-15-30(34)32-22-20-26(24-36(32)41)39-42-37-18-10-11-19-38(37)43-39;1-2-11-29(12-3-1)40(30-21-23-32-27(24-30)19-18-26-10-4-5-13-31(26)32)35-15-7-6-14-33(35)34-22-20-28(25-36(34)40)39-41-37-16-8-9-17-38(37)42-39;2*1-2-12-27(13-3-1)36(28-20-18-24-10-4-5-11-25(24)22-28)31-15-7-6-14-29(31)30-21-19-26(23-32(30)36)35-37-33-16-8-9-17-34(33)38-35/h3-25H,1-2H3;1-25H;2*1-23H
InChIKeyJAGKMWAUSBGBHM-UHFFFAOYSA-N
XLogP40.22
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms161
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002122.78
LogP ≤ 540.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole with MolForge

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)-5-[3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164986680
9-(9,9-dimethylfluoren-2-yl)-10-(9,9-diphenylfluoren-2-yl)-2-naphthalen-2-ylanthracene
CID 59195354
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole
CID 59194958
4-[4-[6-(9,9-diphenylfluoren-2-yl)naphthalen-2-yl]phenyl]-2-phenanthren-2-ylquinoline
CID 129302258
2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole
CID 58411825
2-[4-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)phenyl]-1,3-benzothiazole
CID 58411783
9,9-dimethyl-2-(4-methylphenyl)fluorene;2-methyl-9,9-diphenylfluorene;1-[4-(4-methylphenyl)phenyl]naphthalene;2-[4-(4-methylphenyl)phenyl]naphthalene
CID 157431212
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164803725
4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
CID 171602444
1-(9,9-dimethylfluoren-2-yl)-3-[6-[8-(9,9-diphenylfluoren-2-yl)benzo[k]phenanthridin-6-yl]naphthalen-1-yl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 130316362
2-(9,9-dimethylfluoren-2-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
CID 147671803

Frequently Asked Questions

What is the IUPAC name of 2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole (CID 158857669) is 2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole is CC1(C)c2ccccc2-c2ccc(C3(c4ccccc4)c4ccccc4-c4ccc(-c5nc6ccccc6s5)cc43)cc21.c1ccc(C2(c3ccc4c(ccc5ccccc54)c3)c3ccccc3-c3ccc(-c4nc5ccccc5s4)cc32)cc1.c1ccc(C2(c3ccc4ccccc4c3)c3ccccc3-c3ccc(-c4nc5ccccc5s4)cc32)cc1.c1ccc(C2(c3ccc4ccccc4c3)c3ccccc3-c3ccc(-c4nc5ccccc5s4)cc32)cc1.
What is the InChIKey of 2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole?
The InChIKey is JAGKMWAUSBGBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29NS.C40H25NS.2C36H23NS/c1-40(2)33-16-8-6-14-29(33)31-23-21-28(25-35(31)40)41(27-12-4-3-5-13-27)34-17-9-7-15-30(34)32-22-20-26(24-36(32)41)39-42-37-18-10-11-19-38(37)43-39;1-2-11-29(12-3-1)40(30-21-23-32-27(24-30)19-18-26-10-4-5-13-31(26)32)35-15-7-6-14-33(35)34-22-20-28(25-36(34)40)39-41-37-16-8-9-17-38(37)42-39;2*1-2-12-27(13-3-1)36(28-20-18-24-10-4-5-11-25(24)22-28)31-15-7-6-14-29(31)30-21-19-26(23-32(30)36)35-37-33-16-8-9-17-34(33)38-35/h3-25H,1-2H3;1-25H;2*1-23H.
What are the key properties of 2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole?
2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole has a molecular weight of 2122.78 g/mol, XLogP of 40.22, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(9,9-dimethylfluoren-2-yl)-9-phenylfluoren-2-yl]-1,3-benzothiazole;bis(2-(9-naphthalen-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole);2-(9-phenanthren-2-yl-9-phenylfluoren-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 158857669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).