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

C107H126O4 — CID 58261837

IUPAC3-[6-[2-(9,9-dihexyl-7-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-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(-c7ccc8ccc9cccc%10ccc7c8c9%10)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C107H126O4/c1-7-11-15-26-57-105(58-27-16-12-8-2)95-65-81(77-35-24-23-25-36-77)43-50-88(95)89-51-44-82(66-96(89)105)83-45-52-90-91-53-46-84(68-98(91)106(97(90)67-83,61-30-19-21-32-63-108-71-103(5)73-110-74-103)62-31-20-22-33-64-109-72-104(6)75-111-76-104)85-47-54-92-93-55-48-86(70-100(93)107(99(92)69-85,59-28-17-13-9-3)60-29-18-14-10-4)87-49-41-80-40-39-78-37-34-38-79-42-56-94(87)102(80)101(78)79/h23-25,34-56,65-70H,7-22,26-33,57-64,71-76H2,1-6H3
InChIKeyPMVONAILUMFVQD-UHFFFAOYSA-N
MW1476.18 g/mol
LogP29.94
Rot. Bonds42

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

3-[6-[2-(9,9-dihexyl-7-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane (PubChem CID 58261837) has the molecular formula C107H126O4 and a molecular weight of 1476.18 g/mol. Its IUPAC name is 3-[6-[2-(9,9-dihexyl-7-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-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-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane
PubChem CID58261837
Molecular FormulaC107H126O4
Molecular Weight1476.18 g/mol
Exact Mass1474.97
IUPAC Name3-[6-[2-(9,9-dihexyl-7-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-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(-c7ccc8ccc9cccc%10ccc7c8c9%10)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C107H126O4/c1-7-11-15-26-57-105(58-27-16-12-8-2)95-65-81(77-35-24-23-25-36-77)43-50-88(95)89-51-44-82(66-96(89)105)83-45-52-90-91-53-46-84(68-98(91)106(97(90)67-83,61-30-19-21-32-63-108-71-103(5)73-110-74-103)62-31-20-22-33-64-109-72-104(6)75-111-76-104)85-47-54-92-93-55-48-86(70-100(93)107(99(92)69-85,59-28-17-13-9-3)60-29-18-14-10-4)87-49-41-80-40-39-78-37-34-38-79-42-56-94(87)102(80)101(78)79/h23-25,34-56,65-70H,7-22,26-33,57-64,71-76H2,1-6H3
InChIKeyPMVONAILUMFVQD-UHFFFAOYSA-N
XLogP29.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001476.18
LogP ≤ 529.94
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-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane with MolForge

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Related Compounds

CID 68010442
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CID 70810027
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CID 129056197
CID 129056197
CID 129056198
CID 129056198
CID 161019134
CID 161019134
CID 129777162
CID 129777162
CID 165413568
CID 165413568
CID 20631270
CID 20631270
CID 46178517
CID 46178517
CID 58251038
CID 58251038
CID 58382988
CID 58382988

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(9,9-dihexyl-7-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-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-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane (CID 58261837) is 3-[6-[2-(9,9-dihexyl-7-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-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-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-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-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-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(-c7ccc8ccc9cccc%10ccc7c8c9%10)ccc5-6)ccc3-4)cc21.
What is the InChIKey of 3-[6-[2-(9,9-dihexyl-7-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane?
The InChIKey is PMVONAILUMFVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H126O4/c1-7-11-15-26-57-105(58-27-16-12-8-2)95-65-81(77-35-24-23-25-36-77)43-50-88(95)89-51-44-82(66-96(89)105)83-45-52-90-91-53-46-84(68-98(91)106(97(90)67-83,61-30-19-21-32-63-108-71-103(5)73-110-74-103)62-31-20-22-33-64-109-72-104(6)75-111-76-104)85-47-54-92-93-55-48-86(70-100(93)107(99(92)69-85,59-28-17-13-9-3)60-29-18-14-10-4)87-49-41-80-40-39-78-37-34-38-79-42-56-94(87)102(80)101(78)79/h23-25,34-56,65-70H,7-22,26-33,57-64,71-76H2,1-6H3.
What are the key properties of 3-[6-[2-(9,9-dihexyl-7-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane?
3-[6-[2-(9,9-dihexyl-7-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane has a molecular weight of 1476.18 g/mol, XLogP of 29.94, 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-phenylfluoren-2-yl)-7-(9,9-dihexyl-7-pyren-1-ylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane is sourced from PubChem (CID 58261837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).