1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane

C96H96 — CID 59058597

IUPAC1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane
SMILESCC1(C)C2(C)C3(C)C4(C)C5(C)C6(C)C7(C)C(C)(C)C8(C)C9(C)C%10(C)C%11(C)C%12(C)C%13(C)C(C)(C)C%14(C)C%15(C)C%16(C)C%17(C)C%18(C)C%19(C)C(C)(C)C%20(C)C%21(C)C%22(C)C%23(C)C%24(C)C1(C)C21C32C43C54C65C78C96C%107C%118C%129C%13%14C%15%10C%16%11C%17%12C%18%13C%20%19C%21%14C%22%15C%23%16C%241C21C32C43C56C74C85C9%10C%116C%127C%14%13C%158C%161C21C34C56C871
InChIInChI=1S/C96H96/c1-33(2)37(9)45(17)53(25)55(27)47(19)39(11)34(3,4)41(13)49(21)57(29)59(31)51(23)43(15)36(7,8)44(16)52(24)60(32)58(30)50(22)42(14)35(5,6)40(12)48(20)56(28)54(26)46(18)38(33,10)61(37)65(45)73(53)75(55)67(47)62(39,41)69(49)77(57)79(59)71(51)64(43,44)72(52)80(60)78(58)70(50)63(40,42)68(48)76(56)74(54)66(46,61)81(65)85(73)87(75)82(67,69)89(77)91(79)84(71,72)92(80)90(78)83(68,70)88(76)86(74,81)93(85)94(87,89)96(91,92)95(88,90)93/h1-32H3
InChIKeyOEGRPBUTUYHBDT-UHFFFAOYSA-N
MW1249.82 g/mol
LogP18.21
Rot. Bonds

About 1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane

1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane (PubChem CID 59058597) has the molecular formula C96H96 and a molecular weight of 1249.82 g/mol. Its IUPAC name is 1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane.

Molecular Properties

Compound Name1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane
PubChem CID59058597
Molecular FormulaC96H96
Molecular Weight1249.82 g/mol
Exact Mass1248.75
IUPAC Name1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane
SMILESCC1(C)C2(C)C3(C)C4(C)C5(C)C6(C)C7(C)C(C)(C)C8(C)C9(C)C%10(C)C%11(C)C%12(C)C%13(C)C(C)(C)C%14(C)C%15(C)C%16(C)C%17(C)C%18(C)C%19(C)C(C)(C)C%20(C)C%21(C)C%22(C)C%23(C)C%24(C)C1(C)C21C32C43C54C65C78C96C%107C%118C%129C%13%14C%15%10C%16%11C%17%12C%18%13C%20%19C%21%14C%22%15C%23%16C%241C21C32C43C56C74C85C9%10C%116C%127C%14%13C%158C%161C21C34C56C871
InChIInChI=1S/C96H96/c1-33(2)37(9)45(17)53(25)55(27)47(19)39(11)34(3,4)41(13)49(21)57(29)59(31)51(23)43(15)36(7,8)44(16)52(24)60(32)58(30)50(22)42(14)35(5,6)40(12)48(20)56(28)54(26)46(18)38(33,10)61(37)65(45)73(53)75(55)67(47)62(39,41)69(49)77(57)79(59)71(51)64(43,44)72(52)80(60)78(58)70(50)63(40,42)68(48)76(56)74(54)66(46,61)81(65)85(73)87(75)82(67,69)89(77)91(79)84(71,72)92(80)90(78)83(68,70)88(76)86(74,81)93(85)94(87,89)96(91,92)95(88,90)93/h1-32H3
InChIKeyOEGRPBUTUYHBDT-UHFFFAOYSA-N
XLogP18.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.82
LogP ≤ 518.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane?
The IUPAC name of 1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane (CID 59058597) is 1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane.
What is the SMILES notation for 1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane?
The canonical SMILES for 1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane is CC1(C)C2(C)C3(C)C4(C)C5(C)C6(C)C7(C)C(C)(C)C8(C)C9(C)C%10(C)C%11(C)C%12(C)C%13(C)C(C)(C)C%14(C)C%15(C)C%16(C)C%17(C)C%18(C)C%19(C)C(C)(C)C%20(C)C%21(C)C%22(C)C%23(C)C%24(C)C1(C)C21C32C43C54C65C78C96C%107C%118C%129C%13%14C%15%10C%16%11C%17%12C%18%13C%20%19C%21%14C%22%15C%23%16C%241C21C32C43C56C74C85C9%10C%116C%127C%14%13C%158C%161C21C34C56C871.
What is the InChIKey of 1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane?
The InChIKey is OEGRPBUTUYHBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H96/c1-33(2)37(9)45(17)53(25)55(27)47(19)39(11)34(3,4)41(13)49(21)57(29)59(31)51(23)43(15)36(7,8)44(16)52(24)60(32)58(30)50(22)42(14)35(5,6)40(12)48(20)56(28)54(26)46(18)38(33,10)61(37)65(45)73(53)75(55)67(47)62(39,41)69(49)77(57)79(59)71(51)64(43,44)72(52)80(60)78(58)70(50)63(40,42)68(48)76(56)74(54)66(46,61)81(65)85(73)87(75)82(67,69)89(77)91(79)84(71,72)92(80)90(78)83(68,70)88(76)86(74,81)93(85)94(87,89)96(91,92)95(88,90)93/h1-32H3.
What are the key properties of 1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane?
1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane has a molecular weight of 1249.82 g/mol, XLogP of 18.21, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,4,5,6,7,8,9,9,10,11,12,13,14,15,16,16,17,18,19,20,21,22,23,23,24,25,26,27,28-dotriacontamethylnonatetracontacyclo[20.6.6.54,33.26,7.211,12.213,14.217,18.219,20.18,10.121,34.03,29.024,34.025,33.026,32.027,31.028,30.636,39.343,47.237,38.15,51.148,50.015,44.029,40.030,39.031,38.032,37.035,36.035,41.040,52.041,62.042,43.042,61.044,45.045,56.046,47.046,55.048,49.049,50.051,58.052,57.053,54.053,58.054,59.055,60.056,61.057,63.059,63.060,64.062,64]tetrahexacontane is sourced from PubChem (CID 59058597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).