tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate

C56H42F34O8 — CID 46217223

IUPACtetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate
SMILESCCCCOC(=O)c1ccc2c3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OCCCC)c4c(C(=O)OCCCC)ccc(c5c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OCCCC)c1c25)c43
InChIInChI=1S/C56H42F34O8/c1-5-9-17-95-37(91)25-15-13-23-34-30(42(59,60)44(63,64)46(67,68)48(71,72)50(75,76)52(79,80)54(83,84)56(88,89)90)22-28(40(94)98-20-12-8-4)32-26(38(92)96-18-10-6-2)16-14-24(36(32)34)33-29(21-27(31(25)35(23)33)39(93)97-19-11-7-3)41(57,58)43(61,62)45(65,66)47(69,70)49(73,74)51(77,78)53(81,82)55(85,86)87/h13-16,21-22H,5-12,17-20H2,1-4H3
InChIKeyLTRUSDLPULXVFU-UHFFFAOYSA-N
MW1488.88 g/mol
LogP20.50
Rot. Bonds30

About tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate

tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate (PubChem CID 46217223) has the molecular formula C56H42F34O8 and a molecular weight of 1488.88 g/mol. Its IUPAC name is tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate
PubChem CID46217223
Molecular FormulaC56H42F34O8
Molecular Weight1488.88 g/mol
Exact Mass1488.23
IUPAC Nametetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate
SMILESCCCCOC(=O)c1ccc2c3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OCCCC)c4c(C(=O)OCCCC)ccc(c5c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OCCCC)c1c25)c43
InChIInChI=1S/C56H42F34O8/c1-5-9-17-95-37(91)25-15-13-23-34-30(42(59,60)44(63,64)46(67,68)48(71,72)50(75,76)52(79,80)54(83,84)56(88,89)90)22-28(40(94)98-20-12-8-4)32-26(38(92)96-18-10-6-2)16-14-24(36(32)34)33-29(21-27(31(25)35(23)33)39(93)97-19-11-7-3)41(57,58)43(61,62)45(65,66)47(69,70)49(73,74)51(77,78)53(81,82)55(85,86)87/h13-16,21-22H,5-12,17-20H2,1-4H3
InChIKeyLTRUSDLPULXVFU-UHFFFAOYSA-N
XLogP20.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001488.88
LogP ≤ 520.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate?
The IUPAC name of tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate (CID 46217223) is tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate.
What is the SMILES notation for tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate?
The canonical SMILES for tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate is CCCCOC(=O)c1ccc2c3c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OCCCC)c4c(C(=O)OCCCC)ccc(c5c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OCCCC)c1c25)c43.
What is the InChIKey of tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate?
The InChIKey is LTRUSDLPULXVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42F34O8/c1-5-9-17-95-37(91)25-15-13-23-34-30(42(59,60)44(63,64)46(67,68)48(71,72)50(75,76)52(79,80)54(83,84)56(88,89)90)22-28(40(94)98-20-12-8-4)32-26(38(92)96-18-10-6-2)16-14-24(36(32)34)33-29(21-27(31(25)35(23)33)39(93)97-19-11-7-3)41(57,58)43(61,62)45(65,66)47(69,70)49(73,74)51(77,78)53(81,82)55(85,86)87/h13-16,21-22H,5-12,17-20H2,1-4H3.
What are the key properties of tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate?
tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate has a molecular weight of 1488.88 g/mol, XLogP of 20.50, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutyl 1,7-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)perylene-3,4,9,10-tetracarboxylate is sourced from PubChem (CID 46217223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).