5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene

C72H92 — CID 102346967

IUPAC5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)C3=C(c4ccccc42)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2ccccc23)cc1
InChIInChI=1S/C72H92/c1-5-9-13-17-21-25-33-57-41-49-61(50-42-57)71(62-51-43-58(44-52-62)34-26-22-18-14-10-6-2)67-39-31-29-37-65(67)70-69(71)66-38-30-32-40-68(66)72(70,63-53-45-59(46-54-63)35-27-23-19-15-11-7-3)64-55-47-60(48-56-64)36-28-24-20-16-12-8-4/h29-32,37-56H,5-28,33-36H2,1-4H3
InChIKeyBNLWHBIRAXWAIF-UHFFFAOYSA-N
MW957.53 g/mol
LogP20.91
Rot. Bonds32

About 5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene

5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene (PubChem CID 102346967) has the molecular formula C72H92 and a molecular weight of 957.53 g/mol. Its IUPAC name is 5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene.

Molecular Properties

Compound Name5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene
PubChem CID102346967
Molecular FormulaC72H92
Molecular Weight957.53 g/mol
Exact Mass956.72
IUPAC Name5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene
SMILESCCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)C3=C(c4ccccc42)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2ccccc23)cc1
InChIInChI=1S/C72H92/c1-5-9-13-17-21-25-33-57-41-49-61(50-42-57)71(62-51-43-58(44-52-62)34-26-22-18-14-10-6-2)67-39-31-29-37-65(67)70-69(71)66-38-30-32-40-68(66)72(70,63-53-45-59(46-54-63)35-27-23-19-15-11-7-3)64-55-47-60(48-56-64)36-28-24-20-16-12-8-4/h29-32,37-56H,5-28,33-36H2,1-4H3
InChIKeyBNLWHBIRAXWAIF-UHFFFAOYSA-N
XLogP20.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.53
LogP ≤ 520.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[9-(4-octylphenyl)fluoren-9-yl]-N-[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]anilino]phenyl]-N,N-bis[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]aniline
CID 141098766
CID 58556141
CID 58556141
N,N-bis(4-octylphenyl)-9,9-diphenylfluoren-2-amine
CID 139762426
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093
(2E,3R)-3-hydroxy-2-[(1R)-1-hydroxy-1-[4-(4-octylphenyl)phenyl]-3-oxoinden-2-ylidene]-3-[4-(4-octylphenyl)phenyl]inden-1-one
CID 102083462
(2E,3R)-3-[4-(4-hexylphenyl)phenyl]-2-[(1S)-1-[4-(4-hexylphenyl)phenyl]-1-hydroxy-3-oxoinden-2-ylidene]-3-hydroxyinden-1-one
CID 139175762
16-(4-butylphenyl)-12,12,20,20-tetrakis(4-hexylphenyl)-2-oxa-16-azaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaene
CID 58370968
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of 5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene?
The IUPAC name of 5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene (CID 102346967) is 5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene.
What is the SMILES notation for 5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene?
The canonical SMILES for 5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene is CCCCCCCCc1ccc(C2(c3ccc(CCCCCCCC)cc3)C3=C(c4ccccc42)C(c2ccc(CCCCCCCC)cc2)(c2ccc(CCCCCCCC)cc2)c2ccccc23)cc1.
What is the InChIKey of 5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene?
The InChIKey is BNLWHBIRAXWAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H92/c1-5-9-13-17-21-25-33-57-41-49-61(50-42-57)71(62-51-43-58(44-52-62)34-26-22-18-14-10-6-2)67-39-31-29-37-65(67)70-69(71)66-38-30-32-40-68(66)72(70,63-53-45-59(46-54-63)35-27-23-19-15-11-7-3)64-55-47-60(48-56-64)36-28-24-20-16-12-8-4/h29-32,37-56H,5-28,33-36H2,1-4H3.
What are the key properties of 5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene?
5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene has a molecular weight of 957.53 g/mol, XLogP of 20.91, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,10,10-tetrakis(4-octylphenyl)indeno[2,1-a]indene is sourced from PubChem (CID 102346967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).