9,10-bis(9,9-dioctylfluoren-2-yl)anthracene

C72H90 — CID 11105020

IUPAC9,10-bis(9,9-dioctylfluoren-2-yl)anthracene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c4ccccc34)cc21
InChIInChI=1S/C72H90/c1-5-9-13-17-21-33-49-71(50-34-22-18-14-10-6-2)65-43-31-29-37-57(65)59-47-45-55(53-67(59)71)69-61-39-25-27-41-63(61)70(64-42-28-26-40-62(64)69)56-46-48-60-58-38-30-32-44-66(58)72(68(60)54-56,51-35-23-19-15-11-7-3)52-36-24-20-16-12-8-4/h25-32,37-48,53-54H,5-24,33-36,49-52H2,1-4H3
InChIKeyWIILWRAUKXKFFR-UHFFFAOYSA-N
MW955.51 g/mol
LogP22.86
Rot. Bonds30

About 9,10-bis(9,9-dioctylfluoren-2-yl)anthracene

9,10-bis(9,9-dioctylfluoren-2-yl)anthracene (PubChem CID 11105020) has the molecular formula C72H90 and a molecular weight of 955.51 g/mol. Its IUPAC name is 9,10-bis(9,9-dioctylfluoren-2-yl)anthracene.

Molecular Properties

Compound Name9,10-bis(9,9-dioctylfluoren-2-yl)anthracene
PubChem CID11105020
Molecular FormulaC72H90
Molecular Weight955.51 g/mol
Exact Mass954.70
IUPAC Name9,10-bis(9,9-dioctylfluoren-2-yl)anthracene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c4ccccc34)cc21
InChIInChI=1S/C72H90/c1-5-9-13-17-21-33-49-71(50-34-22-18-14-10-6-2)65-43-31-29-37-57(65)59-47-45-55(53-67(59)71)69-61-39-25-27-41-63(61)70(64-42-28-26-40-62(64)69)56-46-48-60-58-38-30-32-44-66(58)72(68(60)54-56,51-35-23-19-15-11-7-3)52-36-24-20-16-12-8-4/h25-32,37-48,53-54H,5-24,33-36,49-52H2,1-4H3
InChIKeyWIILWRAUKXKFFR-UHFFFAOYSA-N
XLogP22.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.51
LogP ≤ 522.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-Methylcholanthrene
CID 1674
Indeno(1,2,3-cd)pyrene
CID 9131
Benzo(B)Fluoranthene
CID 9153
Benzo(K)Fluoranthene
CID 9158
Benzo(J)Fluoranthene
CID 9152
Benzo(a)fluoranthene
CID 9146
Dibenzo(a,e)fluoranthene
CID 21480
11H-Benzo(a)fluorene
CID 9195
11H-Benzo(b)fluorene
CID 9201
7-Methylbenzo(a)pyrene
CID 44368
9,10-Diphenylanthracene
CID 15159
Rubrene
CID 68203

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(9,9-dioctylfluoren-2-yl)anthracene?
The IUPAC name of 9,10-bis(9,9-dioctylfluoren-2-yl)anthracene (CID 11105020) is 9,10-bis(9,9-dioctylfluoren-2-yl)anthracene.
What is the SMILES notation for 9,10-bis(9,9-dioctylfluoren-2-yl)anthracene?
The canonical SMILES for 9,10-bis(9,9-dioctylfluoren-2-yl)anthracene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4ccccc4-5)c4ccccc34)cc21.
What is the InChIKey of 9,10-bis(9,9-dioctylfluoren-2-yl)anthracene?
The InChIKey is WIILWRAUKXKFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H90/c1-5-9-13-17-21-33-49-71(50-34-22-18-14-10-6-2)65-43-31-29-37-57(65)59-47-45-55(53-67(59)71)69-61-39-25-27-41-63(61)70(64-42-28-26-40-62(64)69)56-46-48-60-58-38-30-32-44-66(58)72(68(60)54-56,51-35-23-19-15-11-7-3)52-36-24-20-16-12-8-4/h25-32,37-48,53-54H,5-24,33-36,49-52H2,1-4H3.
What are the key properties of 9,10-bis(9,9-dioctylfluoren-2-yl)anthracene?
9,10-bis(9,9-dioctylfluoren-2-yl)anthracene has a molecular weight of 955.51 g/mol, XLogP of 22.86, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(9,9-dioctylfluoren-2-yl)anthracene is sourced from PubChem (CID 11105020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).