2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole

C52H48N4S2 — CID 135336264

IUPAC2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole
SMILESCCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(N3CCN(c4ccc5c(c4)C(CC)(CC)c4cc(-c6nc7ccccc7s6)ccc4-5)CC3)cc21
InChIInChI=1S/C52H48N4S2/c1-5-51(6-2)41-29-33(49-53-45-13-9-11-15-47(45)57-49)17-21-37(41)39-23-19-35(31-43(39)51)55-25-27-56(28-26-55)36-20-24-40-38-22-18-34(50-54-46-14-10-12-16-48(46)58-50)30-42(38)52(7-3,8-4)44(40)32-36/h9-24,29-32H,5-8,25-28H2,1-4H3
InChIKeyVDKAHAIFTICLIC-UHFFFAOYSA-N
MW793.12 g/mol
LogP13.74
Rot. Bonds8

About 2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole

2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole (PubChem CID 135336264) has the molecular formula C52H48N4S2 and a molecular weight of 793.12 g/mol. Its IUPAC name is 2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole
PubChem CID135336264
Molecular FormulaC52H48N4S2
Molecular Weight793.12 g/mol
Exact Mass792.33
IUPAC Name2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole
SMILESCCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(N3CCN(c4ccc5c(c4)C(CC)(CC)c4cc(-c6nc7ccccc7s6)ccc4-5)CC3)cc21
InChIInChI=1S/C52H48N4S2/c1-5-51(6-2)41-29-33(49-53-45-13-9-11-15-47(45)57-49)17-21-37(41)39-23-19-35(31-43(39)51)55-25-27-56(28-26-55)36-20-24-40-38-22-18-34(50-54-46-14-10-12-16-48(46)58-50)30-42(38)52(7-3,8-4)44(40)32-36/h9-24,29-32H,5-8,25-28H2,1-4H3
InChIKeyVDKAHAIFTICLIC-UHFFFAOYSA-N
XLogP13.74
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.12
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole (CID 135336264) is 2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole is CCC1(CC)c2cc(-c3nc4ccccc4s3)ccc2-c2ccc(N3CCN(c4ccc5c(c4)C(CC)(CC)c4cc(-c6nc7ccccc7s6)ccc4-5)CC3)cc21.
What is the InChIKey of 2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole?
The InChIKey is VDKAHAIFTICLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N4S2/c1-5-51(6-2)41-29-33(49-53-45-13-9-11-15-47(45)57-49)17-21-37(41)39-23-19-35(31-43(39)51)55-25-27-56(28-26-55)36-20-24-40-38-22-18-34(50-54-46-14-10-12-16-48(46)58-50)30-42(38)52(7-3,8-4)44(40)32-36/h9-24,29-32H,5-8,25-28H2,1-4H3.
What are the key properties of 2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole?
2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole has a molecular weight of 793.12 g/mol, XLogP of 13.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]piperazin-1-yl]-9,9-diethylfluoren-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 135336264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).