9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole

C86H116F2N2S2 — CID 134822632

IUPAC9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccc(F)cc2c2cc(-c3cc4c(cc3-c3ccc5c(c3)c3cc(F)ccc3n5CC(CCCCCCCCCC)CCCCCCCCCCCC)c3ccsc3c3sccc43)ccc21
InChIInChI=1S/C86H116F2N2S2/c1-5-9-13-17-21-25-27-31-35-39-43-65(41-37-33-29-23-19-15-11-7-3)63-89-81-49-45-67(57-77(81)79-59-69(87)47-51-83(79)89)73-61-75-71-53-55-91-85(71)86-72(54-56-92-86)76(75)62-74(73)68-46-50-82-78(58-68)80-60-70(88)48-52-84(80)90(82)64-66(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-62,65-66H,5-44,63-64H2,1-4H3
InChIKeyAIBWRDAZUNTVKB-UHFFFAOYSA-N
MW1280.02 g/mol
LogP30.01
Rot. Bonds46

About 9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole

9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole (PubChem CID 134822632) has the molecular formula C86H116F2N2S2 and a molecular weight of 1280.02 g/mol. Its IUPAC name is 9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole.

Molecular Properties

Compound Name9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole
PubChem CID134822632
Molecular FormulaC86H116F2N2S2
Molecular Weight1280.02 g/mol
Exact Mass1278.85
IUPAC Name9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccc(F)cc2c2cc(-c3cc4c(cc3-c3ccc5c(c3)c3cc(F)ccc3n5CC(CCCCCCCCCC)CCCCCCCCCCCC)c3ccsc3c3sccc43)ccc21
InChIInChI=1S/C86H116F2N2S2/c1-5-9-13-17-21-25-27-31-35-39-43-65(41-37-33-29-23-19-15-11-7-3)63-89-81-49-45-67(57-77(81)79-59-69(87)47-51-83(79)89)73-61-75-71-53-55-91-85(71)86-72(54-56-92-86)76(75)62-74(73)68-46-50-82-78(58-68)80-60-70(88)48-52-84(80)90(82)64-66(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-62,65-66H,5-44,63-64H2,1-4H3
InChIKeyAIBWRDAZUNTVKB-UHFFFAOYSA-N
XLogP30.01
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.02
LogP ≤ 530.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole with MolForge

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Related Compounds

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CID 71005035

Frequently Asked Questions

What is the IUPAC name of 9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole?
The IUPAC name of 9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole (CID 134822632) is 9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole.
What is the SMILES notation for 9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole?
The canonical SMILES for 9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole is CCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccc(F)cc2c2cc(-c3cc4c(cc3-c3ccc5c(c3)c3cc(F)ccc3n5CC(CCCCCCCCCC)CCCCCCCCCCCC)c3ccsc3c3sccc43)ccc21.
What is the InChIKey of 9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole?
The InChIKey is AIBWRDAZUNTVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H116F2N2S2/c1-5-9-13-17-21-25-27-31-35-39-43-65(41-37-33-29-23-19-15-11-7-3)63-89-81-49-45-67(57-77(81)79-59-69(87)47-51-83(79)89)73-61-75-71-53-55-91-85(71)86-72(54-56-92-86)76(75)62-74(73)68-46-50-82-78(58-68)80-60-70(88)48-52-84(80)90(82)64-66(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-62,65-66H,5-44,63-64H2,1-4H3.
What are the key properties of 9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole?
9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole has a molecular weight of 1280.02 g/mol, XLogP of 30.01, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-decyltetradecyl)-3-[15-[9-(2-decyltetradecyl)-6-fluorocarbazol-3-yl]-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaen-14-yl]-6-fluorocarbazole is sourced from PubChem (CID 134822632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).