56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene

C72H66F6N6 — CID 10748763

IUPAC56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene
SMILESFc1c2cccc1CN1Cc3cccc(c3)CN3Cc4cccc(c4F)CN(Cc4cccc(c4)CN4Cc5cccc(c5F)CN(Cc5cccc(c5)CN(C2)Cc2cccc(c2F)C1)Cc1cccc(c1F)C4)Cc1cccc(c1F)C3
InChIInChI=1S/C72H66F6N6/c73-67-55-16-4-20-59(67)41-81-33-51-12-2-14-53(29-51)35-83-45-63-24-8-26-65(71(63)77)47-84(48-66-27-9-25-64(46-83)72(66)78)36-54-15-3-13-52(30-54)34-82-43-61-22-6-18-57(69(61)75)39-80(40-58-19-7-23-62(44-82)70(58)76)32-50-11-1-10-49(28-50)31-79(37-55)38-56-17-5-21-60(42-81)68(56)74/h1-30H,31-48H2
InChIKeyRXLWCCGIKDLKBP-UHFFFAOYSA-N
MW1129.35 g/mol
LogP14.99
Rot. Bonds

About 56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene

56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene (PubChem CID 10748763) has the molecular formula C72H66F6N6 and a molecular weight of 1129.35 g/mol. Its IUPAC name is 56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene.

Molecular Properties

Compound Name56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene
PubChem CID10748763
Molecular FormulaC72H66F6N6
Molecular Weight1129.35 g/mol
Exact Mass1128.53
IUPAC Name56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene
SMILESFc1c2cccc1CN1Cc3cccc(c3)CN3Cc4cccc(c4F)CN(Cc4cccc(c4)CN4Cc5cccc(c5F)CN(Cc5cccc(c5)CN(C2)Cc2cccc(c2F)C1)Cc1cccc(c1F)C4)Cc1cccc(c1F)C3
InChIInChI=1S/C72H66F6N6/c73-67-55-16-4-20-59(67)41-81-33-51-12-2-14-53(29-51)35-83-45-63-24-8-26-65(71(63)77)47-84(48-66-27-9-25-64(46-83)72(66)78)36-54-15-3-13-52(30-54)34-82-43-61-22-6-18-57(69(61)75)39-80(40-58-19-7-23-62(44-82)70(58)76)32-50-11-1-10-49(28-50)31-79(37-55)38-56-17-5-21-60(42-81)68(56)74/h1-30H,31-48H2
InChIKeyRXLWCCGIKDLKBP-UHFFFAOYSA-N
XLogP14.99
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.35
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene?
The IUPAC name of 56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene (CID 10748763) is 56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene.
What is the SMILES notation for 56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene?
The canonical SMILES for 56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene is Fc1c2cccc1CN1Cc3cccc(c3)CN3Cc4cccc(c4F)CN(Cc4cccc(c4)CN4Cc5cccc(c5F)CN(Cc5cccc(c5)CN(C2)Cc2cccc(c2F)C1)Cc1cccc(c1F)C4)Cc1cccc(c1F)C3.
What is the InChIKey of 56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene?
The InChIKey is RXLWCCGIKDLKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H66F6N6/c73-67-55-16-4-20-59(67)41-81-33-51-12-2-14-53(29-51)35-83-45-63-24-8-26-65(71(63)77)47-84(48-66-27-9-25-64(46-83)72(66)78)36-54-15-3-13-52(30-54)34-82-43-61-22-6-18-57(69(61)75)39-80(40-58-19-7-23-62(44-82)70(58)76)32-50-11-1-10-49(28-50)31-79(37-55)38-56-17-5-21-60(42-81)68(56)74/h1-30H,31-48H2.
What are the key properties of 56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene?
56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene has a molecular weight of 1129.35 g/mol, XLogP of 14.99, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 56,57,66,75,77,78-hexafluoro-1,9,17,25,33,41-hexazatridecacyclo[39.7.7.79,17.725,33.13,7.111,15.119,23.127,31.135,39.143,47.150,54.160,64.169,73]octaheptaconta-3(76),4,6,11(75),12,14,19(67),20,22,27,29,31(66),35,37,39(58),43,45,47(57),50(56),51,53,60(78),61,63,69,71,73(77)-heptacosaene is sourced from PubChem (CID 10748763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).