3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile

C108H132N4O8 — CID 101011667

IUPAC3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile
SMILESCCCCCCCCCCCC1c2cc3c4c(-c5cccc(C#N)c5)c2OCCOc2c1cc1c(c2-c2cccc(C#N)c2)OCCOc2c(cc5c(c2-c2cccc(C#N)c2)OCCOc2c(cc(c(c2-c2cccc(C#N)c2)OCCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC
InChIInChI=1S/C108H132N4O8/c1-5-9-13-17-21-25-29-33-37-53-85-89-69-91-86(54-38-34-30-26-22-18-14-10-6-2)93-71-95-88(56-40-36-32-28-24-20-16-12-8-4)96-72-94-87(55-39-35-31-27-23-19-15-11-7-3)92-70-90(85)102-98(82-50-42-46-78(66-82)74-110)104(92)116-60-62-118-106(94)100(84-52-44-48-80(68-84)76-112)108(96)120-64-63-119-107(95)99(83-51-43-47-79(67-83)75-111)105(93)117-61-59-115-103(91)97(101(89)113-57-58-114-102)81-49-41-45-77(65-81)73-109/h41-52,65-72,85-88H,5-40,53-64H2,1-4H3
InChIKeyUKNQUOBPZXXZNC-UHFFFAOYSA-N
MW1614.26 g/mol
LogP29.45
Rot. Bonds44

About 3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile

3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile (PubChem CID 101011667) has the molecular formula C108H132N4O8 and a molecular weight of 1614.26 g/mol. Its IUPAC name is 3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile
PubChem CID101011667
Molecular FormulaC108H132N4O8
Molecular Weight1614.26 g/mol
Exact Mass1613.00
IUPAC Name3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile
SMILESCCCCCCCCCCCC1c2cc3c4c(-c5cccc(C#N)c5)c2OCCOc2c1cc1c(c2-c2cccc(C#N)c2)OCCOc2c(cc5c(c2-c2cccc(C#N)c2)OCCOc2c(cc(c(c2-c2cccc(C#N)c2)OCCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC
InChIInChI=1S/C108H132N4O8/c1-5-9-13-17-21-25-29-33-37-53-85-89-69-91-86(54-38-34-30-26-22-18-14-10-6-2)93-71-95-88(56-40-36-32-28-24-20-16-12-8-4)96-72-94-87(55-39-35-31-27-23-19-15-11-7-3)92-70-90(85)102-98(82-50-42-46-78(66-82)74-110)104(92)116-60-62-118-106(94)100(84-52-44-48-80(68-84)76-112)108(96)120-64-63-119-107(95)99(83-51-43-47-79(67-83)75-111)105(93)117-61-59-115-103(91)97(101(89)113-57-58-114-102)81-49-41-45-77(65-81)73-109/h41-52,65-72,85-88H,5-40,53-64H2,1-4H3
InChIKeyUKNQUOBPZXXZNC-UHFFFAOYSA-N
XLogP29.45
TPSA169.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.26
LogP ≤ 529.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile with MolForge

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Related Compounds

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5,11,17,23-tetraphenyl-2,8,14,20-tetra(undecyl)-5,11,17,23-tetraphosphanonacyclo[19.3.1.13,7.14,6.19,13.110,12.115,19.116,18.122,24]dotriaconta-1(25),3(31),4(32),6,9(29),10(30),12,15,18(28),19(27),21,24(26)-dodecaene
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Frequently Asked Questions

What is the IUPAC name of 3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile?
The IUPAC name of 3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile (CID 101011667) is 3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile.
What is the SMILES notation for 3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile?
The canonical SMILES for 3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile is CCCCCCCCCCCC1c2cc3c4c(-c5cccc(C#N)c5)c2OCCOc2c1cc1c(c2-c2cccc(C#N)c2)OCCOc2c(cc5c(c2-c2cccc(C#N)c2)OCCOc2c(cc(c(c2-c2cccc(C#N)c2)OCCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC.
What is the InChIKey of 3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile?
The InChIKey is UKNQUOBPZXXZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H132N4O8/c1-5-9-13-17-21-25-29-33-37-53-85-89-69-91-86(54-38-34-30-26-22-18-14-10-6-2)93-71-95-88(56-40-36-32-28-24-20-16-12-8-4)96-72-94-87(55-39-35-31-27-23-19-15-11-7-3)92-70-90(85)102-98(82-50-42-46-78(66-82)74-110)104(92)116-60-62-118-106(94)100(84-52-44-48-80(68-84)76-112)108(96)120-64-63-119-107(95)99(83-51-43-47-79(67-83)75-111)105(93)117-61-59-115-103(91)97(101(89)113-57-58-114-102)81-49-41-45-77(65-81)73-109/h41-52,65-72,85-88H,5-40,53-64H2,1-4H3.
What are the key properties of 3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile?
3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile has a molecular weight of 1614.26 g/mol, XLogP of 29.45, 44 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[14,21,43-tris(3-cyanophenyl)-29,33,37,41-tetra(undecyl)-2,5,9,12,16,19,23,26-octaoxanonacyclo[25.15.1.128,42.06,40.08,38.013,36.015,34.020,32.022,30]tetratetraconta-1(43),6,8(38),13,15(34),20(32),21,27,30,35,39,42(44)-dodecaen-7-yl]benzonitrile is sourced from PubChem (CID 101011667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).