(3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate

C60H76O7 — CID 101153563

IUPAC(3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OC(=O)CCCC4c5ccccc5-c5ccccc54)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C60H76O7/c1-6-11-20-32-62-54-37-48-49-38-55(63-33-21-12-7-2)57(65-35-23-14-9-4)40-51(49)53-42-59(58(66-36-24-15-10-5)41-52(53)50(48)39-56(54)64-34-22-13-8-3)67-60(61)31-25-30-47-45-28-18-16-26-43(45)44-27-17-19-29-46(44)47/h16-19,26-29,37-42,47H,6-15,20-25,30-36H2,1-5H3
InChIKeyBEMWBHBCIBMKFI-UHFFFAOYSA-N
MW909.26 g/mol
LogP16.88
Rot. Bonds30

About (3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate

(3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate (PubChem CID 101153563) has the molecular formula C60H76O7 and a molecular weight of 909.26 g/mol. Its IUPAC name is (3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate.

Molecular Properties

Compound Name(3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate
PubChem CID101153563
Molecular FormulaC60H76O7
Molecular Weight909.26 g/mol
Exact Mass908.56
IUPAC Name(3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OC(=O)CCCC4c5ccccc5-c5ccccc54)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C60H76O7/c1-6-11-20-32-62-54-37-48-49-38-55(63-33-21-12-7-2)57(65-35-23-14-9-4)40-51(49)53-42-59(58(66-36-24-15-10-5)41-52(53)50(48)39-56(54)64-34-22-13-8-3)67-60(61)31-25-30-47-45-28-18-16-26-43(45)44-27-17-19-29-46(44)47/h16-19,26-29,37-42,47H,6-15,20-25,30-36H2,1-5H3
InChIKeyBEMWBHBCIBMKFI-UHFFFAOYSA-N
XLogP16.88
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.26
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene
CID 101153566
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate
CID 102409386
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
CID 102166673
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate
CID 174985564
9-(9H-fluoren-9-yl)-2,3,6,7-tetraoctoxy-9H-fluorene
CID 102164450

Frequently Asked Questions

What is the IUPAC name of (3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate?
The IUPAC name of (3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate (CID 101153563) is (3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate.
What is the SMILES notation for (3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate?
The canonical SMILES for (3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate is CCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OC(=O)CCCC4c5ccccc5-c5ccccc54)c(OCCCCC)cc3c2cc1OCCCCC.
What is the InChIKey of (3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate?
The InChIKey is BEMWBHBCIBMKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76O7/c1-6-11-20-32-62-54-37-48-49-38-55(63-33-21-12-7-2)57(65-35-23-14-9-4)40-51(49)53-42-59(58(66-36-24-15-10-5)41-52(53)50(48)39-56(54)64-34-22-13-8-3)67-60(61)31-25-30-47-45-28-18-16-26-43(45)44-27-17-19-29-46(44)47/h16-19,26-29,37-42,47H,6-15,20-25,30-36H2,1-5H3.
What are the key properties of (3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate?
(3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate has a molecular weight of 909.26 g/mol, XLogP of 16.88, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate is sourced from PubChem (CID 101153563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).