2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene

C67H66O3 — CID 46178517

IUPAC2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene
SMILESCCCC(CC)CC1(CCOCCOCCOC)c2cc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C67H66O3/c1-4-18-50(5-2)49-67(39-40-69-43-44-70-42-41-68-3)65-47-59(53-31-27-51(28-32-53)45-63(55-19-10-6-11-20-55)56-21-12-7-13-22-56)35-37-61(65)62-38-36-60(48-66(62)67)54-33-29-52(30-34-54)46-64(57-23-14-8-15-24-57)58-25-16-9-17-26-58/h6-17,19-38,45-48,50H,4-5,18,39-44,49H2,1-3H3
InChIKeySMYQKAVYWXXIST-UHFFFAOYSA-N
MW919.26 g/mol
LogP16.75
Rot. Bonds22

About 2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene

2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene (PubChem CID 46178517) has the molecular formula C67H66O3 and a molecular weight of 919.26 g/mol. Its IUPAC name is 2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene.

Molecular Properties

Compound Name2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene
PubChem CID46178517
Molecular FormulaC67H66O3
Molecular Weight919.26 g/mol
Exact Mass918.50
IUPAC Name2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene
SMILESCCCC(CC)CC1(CCOCCOCCOC)c2cc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C67H66O3/c1-4-18-50(5-2)49-67(39-40-69-43-44-70-42-41-68-3)65-47-59(53-31-27-51(28-32-53)45-63(55-19-10-6-11-20-55)56-21-12-7-13-22-56)35-37-61(65)62-38-36-60(48-66(62)67)54-33-29-52(30-34-54)46-64(57-23-14-8-15-24-57)58-25-16-9-17-26-58/h6-17,19-38,45-48,50H,4-5,18,39-44,49H2,1-3H3
InChIKeySMYQKAVYWXXIST-UHFFFAOYSA-N
XLogP16.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.26
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene with MolForge

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Related Compounds

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CID 101175565
[3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate
CID 59616217
6-Butyl-12-ethyl-6-propyl-12-[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene
CID 68010435
11-Methyl-12,12-diphenyl-11-[2-(trifluoromethoxy)ethyl]indeno[2,1-a]fluorene
CID 68010436
11-[2-(1,1-Difluoropropoxy)ethyl]-11-methyl-12,12-diphenylindeno[2,1-a]fluorene
CID 68010442
6-Butyl-12-ethyl-4-methyl-6-propyl-12-[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene
CID 68018118
3,18-Dimethyl-14-phenyl-24-[2-(trifluoromethoxy)ethyl]hexacyclo[12.9.2.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8,10,12,15(20),16,18,21(25),22-dodecaene
CID 68018158
[3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate
CID 70670055
8-[2-(1,1-Difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene
CID 70810027
6,6-Diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene
CID 88552406
4-Methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene
CID 88557700
3-[3-[2-[7-(7-Tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane
CID 129056197

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene?
The IUPAC name of 2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene (CID 46178517) is 2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene.
What is the SMILES notation for 2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene?
The canonical SMILES for 2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene is CCCC(CC)CC1(CCOCCOCCOC)c2cc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc21.
What is the InChIKey of 2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene?
The InChIKey is SMYQKAVYWXXIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H66O3/c1-4-18-50(5-2)49-67(39-40-69-43-44-70-42-41-68-3)65-47-59(53-31-27-51(28-32-53)45-63(55-19-10-6-11-20-55)56-21-12-7-13-22-56)35-37-61(65)62-38-36-60(48-66(62)67)54-33-29-52(30-34-54)46-64(57-23-14-8-15-24-57)58-25-16-9-17-26-58/h6-17,19-38,45-48,50H,4-5,18,39-44,49H2,1-3H3.
What are the key properties of 2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene?
2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene has a molecular weight of 919.26 g/mol, XLogP of 16.75, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-(2,2-diphenylethenyl)phenyl]-9-(2-ethylpentyl)-9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluorene is sourced from PubChem (CID 46178517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).