3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane

C108H128O4 — CID 58251038

IUPAC3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCOCC3(C)COC3)(CCCCCCOCC3(C)COC3)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(-c7ccc8ccc9c(C)ccc%10ccc7c8c%109)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C108H128O4/c1-8-12-16-27-57-106(58-28-17-13-9-2)96-65-81(78-35-25-24-26-36-78)42-50-89(96)90-51-43-82(66-97(90)106)83-44-52-91-92-53-45-84(68-99(92)107(98(91)67-83,61-31-20-22-33-63-109-71-104(6)73-111-74-104)62-32-21-23-34-64-110-72-105(7)75-112-76-105)85-46-54-93-94-55-47-86(70-101(94)108(100(93)69-85,59-29-18-14-10-3)60-30-19-15-11-4)88-49-40-80-39-48-87-77(5)37-38-79-41-56-95(88)103(80)102(79)87/h24-26,35-56,65-70H,8-23,27-34,57-64,71-76H2,1-7H3
InChIKeyYIMYSWISLUKYKX-UHFFFAOYSA-N
MW1490.21 g/mol
LogP30.25
Rot. Bonds42

About 3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane

3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane (PubChem CID 58251038) has the molecular formula C108H128O4 and a molecular weight of 1490.21 g/mol. Its IUPAC name is 3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane.

Molecular Properties

Compound Name3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane
PubChem CID58251038
Molecular FormulaC108H128O4
Molecular Weight1490.21 g/mol
Exact Mass1488.98
IUPAC Name3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCOCC3(C)COC3)(CCCCCCOCC3(C)COC3)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(-c7ccc8ccc9c(C)ccc%10ccc7c8c%109)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C108H128O4/c1-8-12-16-27-57-106(58-28-17-13-9-2)96-65-81(78-35-25-24-26-36-78)42-50-89(96)90-51-43-82(66-97(90)106)83-44-52-91-92-53-45-84(68-99(92)107(98(91)67-83,61-31-20-22-33-63-109-71-104(6)73-111-74-104)62-32-21-23-34-64-110-72-105(7)75-112-76-105)85-46-54-93-94-55-47-86(70-101(94)108(100(93)69-85,59-29-18-14-10-3)60-30-19-15-11-4)88-49-40-80-39-48-87-77(5)37-38-79-41-56-95(88)103(80)102(79)87/h24-26,35-56,65-70H,8-23,27-34,57-64,71-76H2,1-7H3
InChIKeyYIMYSWISLUKYKX-UHFFFAOYSA-N
XLogP30.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001490.21
LogP ≤ 530.25
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_3', 'substructure': 'N/A'}

Analyze 3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane?
The IUPAC name of 3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane (CID 58251038) is 3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane.
What is the SMILES notation for 3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane?
The canonical SMILES for 3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane is CCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCOCC3(C)COC3)(CCCCCCOCC3(C)COC3)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(-c7ccc8ccc9c(C)ccc%10ccc7c8c%109)ccc5-6)ccc3-4)cc21.
What is the InChIKey of 3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane?
The InChIKey is YIMYSWISLUKYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H128O4/c1-8-12-16-27-57-106(58-28-17-13-9-2)96-65-81(78-35-25-24-26-36-78)42-50-89(96)90-51-43-82(66-97(90)106)83-44-52-91-92-53-45-84(68-99(92)107(98(91)67-83,61-31-20-22-33-63-109-71-104(6)73-111-74-104)62-32-21-23-34-64-110-72-105(7)75-112-76-105)85-46-54-93-94-55-47-86(70-101(94)108(100(93)69-85,59-29-18-14-10-3)60-30-19-15-11-4)88-49-40-80-39-48-87-77(5)37-38-79-41-56-95(88)103(80)102(79)87/h24-26,35-56,65-70H,8-23,27-34,57-64,71-76H2,1-7H3.
What are the key properties of 3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane?
3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane has a molecular weight of 1490.21 g/mol, XLogP of 30.25, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[9,9-dihexyl-7-(6-methylpyren-1-yl)fluoren-2-yl]-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane is sourced from PubChem (CID 58251038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).