2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole

C52H35NS — CID 59194788

IUPAC2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5cccc6ccccc56)cc34)cccc21
InChIInChI=1S/C52H35NS/c1-52(2)44-21-8-7-18-41(44)50-42(20-12-22-45(50)52)49-39-17-6-5-16-38(39)48(33-25-27-34(28-26-33)51-53-46-23-9-10-24-47(46)54-51)40-30-29-35(31-43(40)49)37-19-11-14-32-13-3-4-15-36(32)37/h3-31H,1-2H3
InChIKeyDJJGQEPRUIJKHI-UHFFFAOYSA-N
MW705.93 g/mol
LogP14.73
Rot. Bonds4

About 2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole

2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole (PubChem CID 59194788) has the molecular formula C52H35NS and a molecular weight of 705.93 g/mol. Its IUPAC name is 2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
PubChem CID59194788
Molecular FormulaC52H35NS
Molecular Weight705.93 g/mol
Exact Mass705.25
IUPAC Name2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5cccc6ccccc56)cc34)cccc21
InChIInChI=1S/C52H35NS/c1-52(2)44-21-8-7-18-41(44)50-42(20-12-22-45(50)52)49-39-17-6-5-16-38(39)48(33-25-27-34(28-26-33)51-53-46-23-9-10-24-47(46)54-51)40-30-29-35(31-43(40)49)37-19-11-14-32-13-3-4-15-36(32)37/h3-31H,1-2H3
InChIKeyDJJGQEPRUIJKHI-UHFFFAOYSA-N
XLogP14.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole
CID 59196632
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
2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-4-yl)-10-(3-naphthalen-1-ylphenyl)anthracene
CID 59196314
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
9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-yl-10-(2-naphthalen-2-ylphenyl)anthracene
CID 59194727
2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole
CID 59194958
2'-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]spiro[cyclohexane-1,9'-fluorene]
CID 59195931
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene
CID 59196128
10-(1-adamantyl)-9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-1-ylanthracene
CID 59194868
9,9,21,21-tetramethyl-6-naphthalen-1-ylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 171743014
9-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]acridine
CID 59196514
4-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-7,7-dimethylbenzo[c]fluorene
CID 159232925

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole (CID 59194788) is 2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole is CC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5cccc6ccccc56)cc34)cccc21.
What is the InChIKey of 2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole?
The InChIKey is DJJGQEPRUIJKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NS/c1-52(2)44-21-8-7-18-41(44)50-42(20-12-22-45(50)52)49-39-17-6-5-16-38(39)48(33-25-27-34(28-26-33)51-53-46-23-9-10-24-47(46)54-51)40-30-29-35(31-43(40)49)37-19-11-14-32-13-3-4-15-36(32)37/h3-31H,1-2H3.
What are the key properties of 2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole?
2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole has a molecular weight of 705.93 g/mol, XLogP of 14.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 59194788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).