[2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone

C88H106O4 — CID 20754118

IUPAC[2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone
SMILESCCCCCCCCCCc1ccc(C(=O)c2ccccc2-c2ccc3c(-c4ccc(OCCCCCCCC)cc4)c4cc(-c5ccccc5C(=O)c5ccc(CCCCCCCCCC)cc5)ccc4c(-c4ccc(OCCCCCCCC)cc4)c3c2)cc1
InChIInChI=1S/C88H106O4/c1-5-9-13-17-21-23-25-29-37-67-43-47-71(48-44-67)87(89)81-41-33-31-39-77(81)73-55-61-79-83(65-73)85(69-51-57-75(58-52-69)91-63-35-27-19-15-11-7-3)80-62-56-74(66-84(80)86(79)70-53-59-76(60-54-70)92-64-36-28-20-16-12-8-4)78-40-32-34-42-82(78)88(90)72-49-45-68(46-50-72)38-30-26-24-22-18-14-10-6-2/h31-34,39-62,65-66H,5-30,35-38,63-64H2,1-4H3
InChIKeyJUBUYSBTDMDYOR-UHFFFAOYSA-N
MW1227.81 g/mol
LogP25.97
Rot. Bonds42

About [2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone

[2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone (PubChem CID 20754118) has the molecular formula C88H106O4 and a molecular weight of 1227.81 g/mol. Its IUPAC name is [2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone.

Molecular Properties

Compound Name[2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone
PubChem CID20754118
Molecular FormulaC88H106O4
Molecular Weight1227.81 g/mol
Exact Mass1226.81
IUPAC Name[2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone
SMILESCCCCCCCCCCc1ccc(C(=O)c2ccccc2-c2ccc3c(-c4ccc(OCCCCCCCC)cc4)c4cc(-c5ccccc5C(=O)c5ccc(CCCCCCCCCC)cc5)ccc4c(-c4ccc(OCCCCCCCC)cc4)c3c2)cc1
InChIInChI=1S/C88H106O4/c1-5-9-13-17-21-23-25-29-37-67-43-47-71(48-44-67)87(89)81-41-33-31-39-77(81)73-55-61-79-83(65-73)85(69-51-57-75(58-52-69)91-63-35-27-19-15-11-7-3)80-62-56-74(66-84(80)86(79)70-53-59-76(60-54-70)92-64-36-28-20-16-12-8-4)78-40-32-34-42-82(78)88(90)72-49-45-68(46-50-72)38-30-26-24-22-18-14-10-6-2/h31-34,39-62,65-66H,5-30,35-38,63-64H2,1-4H3
InChIKeyJUBUYSBTDMDYOR-UHFFFAOYSA-N
XLogP25.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.81
LogP ≤ 525.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-[3-[(2S)-butan-2-yl]oxypropyl]phenyl] 2-(4-octoxyphenyl)benzoate
CID 56989349
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
2-(4-decoxyphenyl)benzoic acid
CID 19898368
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
[4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate
CID 19847100
1-hexoxy-4-pentylbenzene
CID 54277450

Frequently Asked Questions

What is the IUPAC name of [2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone?
The IUPAC name of [2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone (CID 20754118) is [2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone.
What is the SMILES notation for [2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone?
The canonical SMILES for [2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone is CCCCCCCCCCc1ccc(C(=O)c2ccccc2-c2ccc3c(-c4ccc(OCCCCCCCC)cc4)c4cc(-c5ccccc5C(=O)c5ccc(CCCCCCCCCC)cc5)ccc4c(-c4ccc(OCCCCCCCC)cc4)c3c2)cc1.
What is the InChIKey of [2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone?
The InChIKey is JUBUYSBTDMDYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H106O4/c1-5-9-13-17-21-23-25-29-37-67-43-47-71(48-44-67)87(89)81-41-33-31-39-77(81)73-55-61-79-83(65-73)85(69-51-57-75(58-52-69)91-63-35-27-19-15-11-7-3)80-62-56-74(66-84(80)86(79)70-53-59-76(60-54-70)92-64-36-28-20-16-12-8-4)78-40-32-34-42-82(78)88(90)72-49-45-68(46-50-72)38-30-26-24-22-18-14-10-6-2/h31-34,39-62,65-66H,5-30,35-38,63-64H2,1-4H3.
What are the key properties of [2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone?
[2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone has a molecular weight of 1227.81 g/mol, XLogP of 25.97, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[2-(4-decylbenzoyl)phenyl]-9,10-bis(4-octoxyphenyl)anthracen-2-yl]phenyl]-(4-decylphenyl)methanone is sourced from PubChem (CID 20754118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).