1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane

C90H52 — CID 58991895

IUPAC1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane
SMILESCC1C2C3C4C5C6C7C8C9C%10C%11C%12C%13CC%14C%15C%16C%17CC%18C%19C%20C%21C%22C%23C%24C%25C%26C%27C%28C%29C(C)C%30(C)C%31(C)C%32(C)C1(C)C21C32C43C54C65C76C87C98C%109C%11%10C%12%11C%14%13C%15%12C%16%13C%17%18C%19%14C%20%15C%21%16C%22%17C%23%18C%24%19C%25%20C%26%21C%27%22C%28%23C%29%30C%31%24C%321C21C%23%24C%222C31C41C%212C%202C51C61C73C84C95C%106C%12%11C%13%14C%156C%165C%174C%183C%1921
InChIInChI=1S/C90H52/c1-9-15-21-25-29-33-37-35-31-27-23-19-13-7-11-17-18-12-8-14-20-24-28-32-36-38-34-30-26-22-16-10(2)40(4)42(6)41(5)39(9,3)45(15)51(21)55(25)59(29)63(33)67(37)65(35)61(31)57(27)53(23)49(19)43(11,13)47(17)48(18)44(12,14)50(20)54(24)58(28)62(32)66(36)68(38)64(34)60(30)56(26)52(22)46(16,40)70(42)69(41,45)73(51)74(52,70)78(56)77(55,73)81(59)82(60,78)86(64)85(63,81)89(67)87(65)83(61)79(57)75(53)71(47,49)72(48,50)76(54,75)80(58,79)84(62,83)88(66,87)90(68,86)89/h9-38H,7-8H2,1-6H3
InChIKeyCNKGOWQWFWNLOP-UHFFFAOYSA-N
MW1133.41 g/mol
LogP8.36
Rot. Bonds

About 1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane

1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane (PubChem CID 58991895) has the molecular formula C90H52 and a molecular weight of 1133.41 g/mol. Its IUPAC name is 1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane.

Molecular Properties

Compound Name1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane
PubChem CID58991895
Molecular FormulaC90H52
Molecular Weight1133.41 g/mol
Exact Mass1132.41
IUPAC Name1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane
SMILESCC1C2C3C4C5C6C7C8C9C%10C%11C%12C%13CC%14C%15C%16C%17CC%18C%19C%20C%21C%22C%23C%24C%25C%26C%27C%28C%29C(C)C%30(C)C%31(C)C%32(C)C1(C)C21C32C43C54C65C76C87C98C%109C%11%10C%12%11C%14%13C%15%12C%16%13C%17%18C%19%14C%20%15C%21%16C%22%17C%23%18C%24%19C%25%20C%26%21C%27%22C%28%23C%29%30C%31%24C%321C21C%23%24C%222C31C41C%212C%202C51C61C73C84C95C%106C%12%11C%13%14C%156C%165C%174C%183C%1921
InChIInChI=1S/C90H52/c1-9-15-21-25-29-33-37-35-31-27-23-19-13-7-11-17-18-12-8-14-20-24-28-32-36-38-34-30-26-22-16-10(2)40(4)42(6)41(5)39(9,3)45(15)51(21)55(25)59(29)63(33)67(37)65(35)61(31)57(27)53(23)49(19)43(11,13)47(17)48(18)44(12,14)50(20)54(24)58(28)62(32)66(36)68(38)64(34)60(30)56(26)52(22)46(16,40)70(42)69(41,45)73(51)74(52,70)78(56)77(55,73)81(59)82(60,78)86(64)85(63,81)89(67)87(65)83(61)79(57)75(53)71(47,49)72(48,50)76(54,75)80(58,79)84(62,83)88(66,87)90(68,86)89/h9-38H,7-8H2,1-6H3
InChIKeyCNKGOWQWFWNLOP-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.41
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane with MolForge

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Related Compounds

1,2,2,3,4,5,6,7,8,9,10,22,23,24-tetradecamethyldotriacontacyclo[19.3.3.24,26.25,6.27,8.29,12.216,17.218,19.113,15.120,27.03,25.023,27.024,26.329,33.134,36.011,37.025,30.028,29.028,31.030,41.031,45.032,33.032,44.034,35.035,36.037,38.038,42.039,40.039,43.040,44.041,45.042,43]pentatetracontane
CID 59929066
1,2,20,21,22-pentamethyloctacosacyclo[17.3.3.24,24.26,7.28,11.214,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.010,34.012,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane
CID 174084191
2,3,4,5,6,7,29,30,35,36-decamethylhentriacontacyclo[9.7.7.56,21.39,24.313,24.314,23.110,25.112,25.115,22.03,19.016,22.017,21.018,20.04,40.05,41.08,42.019,40.020,39.023,38.026,28.026,30.027,31.027,33.028,34.029,35.031,38.032,39.032,41.033,42.034,37.036,37]dotetracontane
CID 174082250
octatetracontacyclo[21.5.5.44,32.25,6.27,8.211,12.213,14.218,19.220,21.115,17.122,33.03,29.025,33.026,32.027,31.028,30.536,40.346,50.244,45.135,39.137,51.09,47.029,38.030,37.031,36.034,35.034,39.038,51.040,41.041,59.042,43.042,57.043,44.045,46.047,48.048,55.049,50.049,54.052,53.052,62.053,61.054,60.055,56.056,60.057,59.058,61.058,63.062,63]trihexacontane
CID 140616722
CID 59104663
CID 59104663
tetrapentacontacyclo[23.5.5.44,34.26,7.28,9.212,13.214,15.216,19.220,21.222,23.124,35.03,31.027,35.028,34.029,33.030,32.538,42.443,44.349,53.247,48.15,54.137,41.010,50.018,46.031,40.032,39.033,38.036,37.036,41.039,68.040,55.042,43.044,45.045,60.046,47.048,49.050,51.051,58.052,53.052,57.054,67.055,68.056,63.056,67.057,62.058,59.059,62.060,61.061,64.063,66.064,65.065,70.066,69.069,70]heptacontane
CID 20651980
dotetracontacyclo[19.5.5.44,30.26,7.210,11.212,13.214,17.218,19.120,31.03,27.023,31.024,30.025,29.026,28.534,38.239,42.15,46.133,37.143,45.08,44.016,40.027,36.028,35.029,34.032,33.032,37.035,54.036,47.038,39.040,41.041,50.042,43.044,45.046,53.047,54.048,49.048,53.049,52.050,51.051,56.052,55.055,56]hexapentacontane
CID 59751642
CID 58783092
CID 58783092
CID 20714832
CID 20714832
CID 20652954
CID 20652954
CID 20686197
CID 20686197
7,8,9-trimethylhenicosacyclo[11.4.4.44,5.29,20.110,11.112,21.03,18.06,10.015,21.016,20.017,19.07,26.08,27.018,29.019,28.022,23.022,25.023,28.024,25.024,27.026,29]nonacosane
CID 174062340

Frequently Asked Questions

What is the IUPAC name of 1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane?
The IUPAC name of 1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane (CID 58991895) is 1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane.
What is the SMILES notation for 1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane?
The canonical SMILES for 1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane is CC1C2C3C4C5C6C7C8C9C%10C%11C%12C%13CC%14C%15C%16C%17CC%18C%19C%20C%21C%22C%23C%24C%25C%26C%27C%28C%29C(C)C%30(C)C%31(C)C%32(C)C1(C)C21C32C43C54C65C76C87C98C%109C%11%10C%12%11C%14%13C%15%12C%16%13C%17%18C%19%14C%20%15C%21%16C%22%17C%23%18C%24%19C%25%20C%26%21C%27%22C%28%23C%29%30C%31%24C%321C21C%23%24C%222C31C41C%212C%202C51C61C73C84C95C%106C%12%11C%13%14C%156C%165C%174C%183C%1921.
What is the InChIKey of 1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane?
The InChIKey is CNKGOWQWFWNLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H52/c1-9-15-21-25-29-33-37-35-31-27-23-19-13-7-11-17-18-12-8-14-20-24-28-32-36-38-34-30-26-22-16-10(2)40(4)42(6)41(5)39(9,3)45(15)51(21)55(25)59(29)63(33)67(37)65(35)61(31)57(27)53(23)49(19)43(11,13)47(17)48(18)44(12,14)50(20)54(24)58(28)62(32)66(36)68(38)64(34)60(30)56(26)52(22)46(16,40)70(42)69(41,45)73(51)74(52,70)78(56)77(55,73)81(59)82(60,78)86(64)85(63,81)89(67)87(65)83(61)79(57)75(53)71(47,49)72(48,50)76(54,75)80(58,79)84(62,83)88(66,87)90(68,86)89/h9-38H,7-8H2,1-6H3.
What are the key properties of 1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane?
1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane has a molecular weight of 1133.41 g/mol, XLogP of 8.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,33,34,35,36-hexamethylpentahexacontacyclo[30.4.4.34,39.26,7.28,9.210,11.212,13.217,18.221,22.223,24.225,26.227,28.229,30.114,16.131,40.03,37.034,40.035,39.036,38.449,52.342,47.343,64.360,62.248,63.258,59.15,65.153,55.019,54.037,44.038,43.041,42.041,45.044,66.045,84.046,47.046,83.048,49.050,51.050,80.051,79.052,53.054,55.056,57.056,76.057,58.059,60.061,62.061,73.063,64.065,68.066,69.067,70.067,82.068,83.069,84.070,72.071,81.071,82.072,81.073,80.074,75.074,79.075,78.076,77.077,78]tetraoctacontane is sourced from PubChem (CID 58991895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).