bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine

C88H82F8I4N6O8 — CID 139196639

IUPACbis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine
SMILESCC#N.CC#N.CCCCCC1c2cc3c4c(-c5ccncc5)c2OCOc2c1cc1c(c2-c2ccncc2)OCOc2c(-c5ccncc5)c5c(cc2[C@H]1CCCCC)C(CCCCC)c1cc(c(c(-c2ccncc2)c1OCO5)OCO4)[C@H]3CCCCC.Fc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I
InChIInChI=1S/C72H76N4O8.2C6F4I2.2C2H3N/c1-5-9-13-17-49-53-37-55-50(18-14-10-6-2)57-39-59-52(20-16-12-8-4)60-40-58-51(19-15-11-7-3)56-38-54(49)66-62(46-23-31-74-32-24-46)68(56)80-43-82-70(58)64(48-27-35-76-36-28-48)72(60)84-44-83-71(59)63(47-25-33-75-34-26-47)69(57)81-42-79-67(55)61(65(53)77-41-78-66)45-21-29-73-30-22-45;2*7-1-2(8)6(12)4(10)3(9)5(1)11;2*1-2-3/h21-40,49-52H,5-20,41-44H2,1-4H3;;;2*1H3/t49-,50?,51?,52-;;;;
InChIKeyUKBPUBPLJAXPKB-NFRUQSLESA-N
MW2011.26 g/mol
LogP25.98
Rot. Bonds20

About bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine

bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine (PubChem CID 139196639) has the molecular formula C88H82F8I4N6O8 and a molecular weight of 2011.26 g/mol. Its IUPAC name is bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine.

Molecular Properties

Compound Namebis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine
PubChem CID139196639
Molecular FormulaC88H82F8I4N6O8
Molecular Weight2011.26 g/mol
Exact Mass2010.22
IUPAC Namebis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine
SMILESCC#N.CC#N.CCCCCC1c2cc3c4c(-c5ccncc5)c2OCOc2c1cc1c(c2-c2ccncc2)OCOc2c(-c5ccncc5)c5c(cc2[C@H]1CCCCC)C(CCCCC)c1cc(c(c(-c2ccncc2)c1OCO5)OCO4)[C@H]3CCCCC.Fc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I
InChIInChI=1S/C72H76N4O8.2C6F4I2.2C2H3N/c1-5-9-13-17-49-53-37-55-50(18-14-10-6-2)57-39-59-52(20-16-12-8-4)60-40-58-51(19-15-11-7-3)56-38-54(49)66-62(46-23-31-74-32-24-46)68(56)80-43-82-70(58)64(48-27-35-76-36-28-48)72(60)84-44-83-71(59)63(47-25-33-75-34-26-47)69(57)81-42-79-67(55)61(65(53)77-41-78-66)45-21-29-73-30-22-45;2*7-1-2(8)6(12)4(10)3(9)5(1)11;2*1-2-3/h21-40,49-52H,5-20,41-44H2,1-4H3;;;2*1H3/t49-,50?,51?,52-;;;;
InChIKeyUKBPUBPLJAXPKB-NFRUQSLESA-N
XLogP25.98
TPSA172.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002011.26
LogP ≤ 525.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine?
The IUPAC name of bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine (CID 139196639) is bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine.
What is the SMILES notation for bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine?
The canonical SMILES for bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine is CC#N.CC#N.CCCCCC1c2cc3c4c(-c5ccncc5)c2OCOc2c1cc1c(c2-c2ccncc2)OCOc2c(-c5ccncc5)c5c(cc2[C@H]1CCCCC)C(CCCCC)c1cc(c(c(-c2ccncc2)c1OCO5)OCO4)[C@H]3CCCCC.Fc1c(F)c(I)c(F)c(F)c1I.Fc1c(F)c(I)c(F)c(F)c1I.
What is the InChIKey of bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine?
The InChIKey is UKBPUBPLJAXPKB-NFRUQSLESA-N. The full InChI is InChI=1S/C72H76N4O8.2C6F4I2.2C2H3N/c1-5-9-13-17-49-53-37-55-50(18-14-10-6-2)57-39-59-52(20-16-12-8-4)60-40-58-51(19-15-11-7-3)56-38-54(49)66-62(46-23-31-74-32-24-46)68(56)80-43-82-70(58)64(48-27-35-76-36-28-48)72(60)84-44-83-71(59)63(47-25-33-75-34-26-47)69(57)81-42-79-67(55)61(65(53)77-41-78-66)45-21-29-73-30-22-45;2*7-1-2(8)6(12)4(10)3(9)5(1)11;2*1-2-3/h21-40,49-52H,5-20,41-44H2,1-4H3;;;2*1H3/t49-,50?,51?,52-;;;;.
What are the key properties of bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine?
bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine has a molecular weight of 2011.26 g/mol, XLogP of 25.98, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(1,2,4,5-tetrafluoro-3,6-diiodobenzene);4-(25,29,33,37-tetrapentyl-12,18,39-tripyridin-4-yl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl)pyridine is sourced from PubChem (CID 139196639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).