4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene

C71H84F4I2N4O10 — CID 139189246

IUPAC4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene
SMILESCCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2.Fc1c(F)c(I)c(F)c(F)c1I.c1cn(CCCCn2ccnc2)cn1
InChIInChI=1S/C55H70O10.C10H14N4.C6F4I2/c1-11-56-46-26-37-22-39-29-51(61-16-6)41(31-50(39)60-15-5)24-43-33-55(65-20-10)45(35-54(43)64-19-9)25-44-34-52(62-17-7)42(32-53(44)63-18-8)23-40-30-48(58-13-3)38(28-49(40)59-14-4)21-36(46)27-47(37)57-12-2;1(5-13-7-3-11-9-13)2-6-14-8-4-12-10-14;7-1-2(8)6(12)4(10)3(9)5(1)11/h26-35H,11-25H2,1-10H3;3-4,7-10H,1-2,5-6H2;
InChIKeyZPBPIVRZJPDOTI-UHFFFAOYSA-N
MW1483.27 g/mol
LogP16.95
Rot. Bonds25

About 4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene

4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene (PubChem CID 139189246) has the molecular formula C71H84F4I2N4O10 and a molecular weight of 1483.27 g/mol. Its IUPAC name is 4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene.

Molecular Properties

Compound Name4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene
PubChem CID139189246
Molecular FormulaC71H84F4I2N4O10
Molecular Weight1483.27 g/mol
Exact Mass1482.42
IUPAC Name4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene
SMILESCCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2.Fc1c(F)c(I)c(F)c(F)c1I.c1cn(CCCCn2ccnc2)cn1
InChIInChI=1S/C55H70O10.C10H14N4.C6F4I2/c1-11-56-46-26-37-22-39-29-51(61-16-6)41(31-50(39)60-15-5)24-43-33-55(65-20-10)45(35-54(43)64-19-9)25-44-34-52(62-17-7)42(32-53(44)63-18-8)23-40-30-48(58-13-3)38(28-49(40)59-14-4)21-36(46)27-47(37)57-12-2;1(5-13-7-3-11-9-13)2-6-14-8-4-12-10-14;7-1-2(8)6(12)4(10)3(9)5(1)11/h26-35H,11-25H2,1-10H3;3-4,7-10H,1-2,5-6H2;
InChIKeyZPBPIVRZJPDOTI-UHFFFAOYSA-N
XLogP16.95
TPSA127.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.27
LogP ≤ 516.95
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 4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene?
The IUPAC name of 4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene (CID 139189246) is 4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene.
What is the SMILES notation for 4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene?
The canonical SMILES for 4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene is CCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2.Fc1c(F)c(I)c(F)c(F)c1I.c1cn(CCCCn2ccnc2)cn1.
What is the InChIKey of 4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene?
The InChIKey is ZPBPIVRZJPDOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70O10.C10H14N4.C6F4I2/c1-11-56-46-26-37-22-39-29-51(61-16-6)41(31-50(39)60-15-5)24-43-33-55(65-20-10)45(35-54(43)64-19-9)25-44-34-52(62-17-7)42(32-53(44)63-18-8)23-40-30-48(58-13-3)38(28-49(40)59-14-4)21-36(46)27-47(37)57-12-2;1(5-13-7-3-11-9-13)2-6-14-8-4-12-10-14;7-1-2(8)6(12)4(10)3(9)5(1)11/h26-35H,11-25H2,1-10H3;3-4,7-10H,1-2,5-6H2;.
What are the key properties of 4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene?
4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene has a molecular weight of 1483.27 g/mol, XLogP of 16.95, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14,19,24,26,28,30,32,34-decaethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaene;1-(4-imidazol-1-ylbutyl)imidazole;1,2,4,5-tetrafluoro-3,6-diiodobenzene is sourced from PubChem (CID 139189246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).