12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene

C59H76O2 — CID 91152165

IUPAC12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1cc(C)ccc1C3(c1ccc(CCCOCC)cc1)c1ccc(CCCOCC)cc1
InChIInChI=1S/C59H76O2/c1-6-10-12-14-16-20-38-58(39-21-17-15-13-11-7-2)54-27-19-18-26-50(54)52-44-57-53(43-56(52)58)51-42-45(5)28-37-55(51)59(57,48-33-29-46(30-34-48)24-22-40-60-8-3)49-35-31-47(32-36-49)25-23-41-61-9-4/h18-19,26-37,42-44H,6-17,20-25,38-41H2,1-5H3
InChIKeyMSFKDOHBIYOTCR-UHFFFAOYSA-N
MW817.25 g/mol
LogP16.06
Rot. Bonds26

About 12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene

12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene (PubChem CID 91152165) has the molecular formula C59H76O2 and a molecular weight of 817.25 g/mol. Its IUPAC name is 12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene.

Molecular Properties

Compound Name12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene
PubChem CID91152165
Molecular FormulaC59H76O2
Molecular Weight817.25 g/mol
Exact Mass816.58
IUPAC Name12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1cc(C)ccc1C3(c1ccc(CCCOCC)cc1)c1ccc(CCCOCC)cc1
InChIInChI=1S/C59H76O2/c1-6-10-12-14-16-20-38-58(39-21-17-15-13-11-7-2)54-27-19-18-26-50(54)52-44-57-53(43-56(52)58)51-42-45(5)28-37-55(51)59(57,48-33-29-46(30-34-48)24-22-40-60-8-3)49-35-31-47(32-36-49)25-23-41-61-9-4/h18-19,26-37,42-44H,6-17,20-25,38-41H2,1-5H3
InChIKeyMSFKDOHBIYOTCR-UHFFFAOYSA-N
XLogP16.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.25
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 91342827
6,6-bis(4-bromophenyl)-12,12-dioctylindeno[1,2-b]fluorene
CID 66603450
9,9-bis(3-hexylphenyl)-2,7-dimethylfluorene;9,9-bis(4-hexylphenyl)-2,7-dimethylfluorene;2,7-dimethyl-9,9-dioctylfluorene
CID 158736272
12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 159237294
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
4-[12,12-dibutyl-6-(4-hydroxyphenyl)indeno[1,2-b]fluoren-6-yl]phenol
CID 58544536
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
[27-ditritylboranyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-ditritylborane
CID 102389029
CID 58556141
CID 58556141
9,9-didecylfluorene
CID 5135289

Frequently Asked Questions

What is the IUPAC name of 12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene?
The IUPAC name of 12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene (CID 91152165) is 12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene.
What is the SMILES notation for 12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene?
The canonical SMILES for 12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1cc(C)ccc1C3(c1ccc(CCCOCC)cc1)c1ccc(CCCOCC)cc1.
What is the InChIKey of 12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene?
The InChIKey is MSFKDOHBIYOTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H76O2/c1-6-10-12-14-16-20-38-58(39-21-17-15-13-11-7-2)54-27-19-18-26-50(54)52-44-57-53(43-56(52)58)51-42-45(5)28-37-55(51)59(57,48-33-29-46(30-34-48)24-22-40-60-8-3)49-35-31-47(32-36-49)25-23-41-61-9-4/h18-19,26-37,42-44H,6-17,20-25,38-41H2,1-5H3.
What are the key properties of 12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene?
12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene has a molecular weight of 817.25 g/mol, XLogP of 16.06, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-bis[4-(3-ethoxypropyl)phenyl]-3-methyl-6,6-dioctylindeno[1,2-b]fluorene is sourced from PubChem (CID 91152165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).