4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline

C90H72N4S3 — CID 22558520

IUPAC4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline
SMILESCCC1(CC)c2cc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C(CC)(CC)c5cc(-c7nc8ccccc8s7)ccc5-6)cc4)c4ccc(-c5ccc6c(c5)C(CC)(CC)c5cc(-c7nc8ccccc8s7)ccc5-6)cc4)cc3)ccc2-c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C90H72N4S3/c1-7-88(8-2)73-49-58(31-43-67(73)70-46-34-61(52-76(70)88)85-91-79-19-13-16-22-82(79)95-85)55-25-37-64(38-26-55)94(65-39-27-56(28-40-65)59-32-44-68-71-47-35-62(86-92-80-20-14-17-23-83(80)96-86)53-77(71)89(9-3,10-4)74(68)50-59)66-41-29-57(30-42-66)60-33-45-69-72-48-36-63(87-93-81-21-15-18-24-84(81)97-87)54-78(72)90(11-5,12-6)75(69)51-60/h13-54H,7-12H2,1-6H3
InChIKeySNRKOGPQPVEERX-UHFFFAOYSA-N
MW1305.79 g/mol
LogP26.25
Rot. Bonds15

About 4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline

4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline (PubChem CID 22558520) has the molecular formula C90H72N4S3 and a molecular weight of 1305.79 g/mol. Its IUPAC name is 4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline
PubChem CID22558520
Molecular FormulaC90H72N4S3
Molecular Weight1305.79 g/mol
Exact Mass1304.49
IUPAC Name4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline
SMILESCCC1(CC)c2cc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C(CC)(CC)c5cc(-c7nc8ccccc8s7)ccc5-6)cc4)c4ccc(-c5ccc6c(c5)C(CC)(CC)c5cc(-c7nc8ccccc8s7)ccc5-6)cc4)cc3)ccc2-c2ccc(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C90H72N4S3/c1-7-88(8-2)73-49-58(31-43-67(73)70-46-34-61(52-76(70)88)85-91-79-19-13-16-22-82(79)95-85)55-25-37-64(38-26-55)94(65-39-27-56(28-40-65)59-32-44-68-71-47-35-62(86-92-80-20-14-17-23-83(80)96-86)53-77(71)89(9-3,10-4)74(68)50-59)66-41-29-57(30-42-66)60-33-45-69-72-48-36-63(87-93-81-21-15-18-24-84(81)97-87)54-78(72)90(11-5,12-6)75(69)51-60/h13-54H,7-12H2,1-6H3
InChIKeySNRKOGPQPVEERX-UHFFFAOYSA-N
XLogP26.25
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001305.79
LogP ≤ 526.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline?
The IUPAC name of 4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline (CID 22558520) is 4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline.
What is the SMILES notation for 4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline?
The canonical SMILES for 4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline is CCC1(CC)c2cc(-c3ccc(N(c4ccc(-c5ccc6c(c5)C(CC)(CC)c5cc(-c7nc8ccccc8s7)ccc5-6)cc4)c4ccc(-c5ccc6c(c5)C(CC)(CC)c5cc(-c7nc8ccccc8s7)ccc5-6)cc4)cc3)ccc2-c2ccc(-c3nc4ccccc4s3)cc21.
What is the InChIKey of 4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline?
The InChIKey is SNRKOGPQPVEERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H72N4S3/c1-7-88(8-2)73-49-58(31-43-67(73)70-46-34-61(52-76(70)88)85-91-79-19-13-16-22-82(79)95-85)55-25-37-64(38-26-55)94(65-39-27-56(28-40-65)59-32-44-68-71-47-35-62(86-92-80-20-14-17-23-83(80)96-86)53-77(71)89(9-3,10-4)74(68)50-59)66-41-29-57(30-42-66)60-33-45-69-72-48-36-63(87-93-81-21-15-18-24-84(81)97-87)54-78(72)90(11-5,12-6)75(69)51-60/h13-54H,7-12H2,1-6H3.
What are the key properties of 4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline?
4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline has a molecular weight of 1305.79 g/mol, XLogP of 26.25, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]-N,N-bis[4-[7-(1,3-benzothiazol-2-yl)-9,9-diethylfluoren-2-yl]phenyl]aniline is sourced from PubChem (CID 22558520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).