1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane

C60H76 — CID 142157343

IUPAC1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane
SMILESCC1(C)C2(C)C3(C)CC45C6(C)C(C)(C)C(C)(C34C)C34C6(C)C6(C)C7(C)C(C)(C)C8(C)C9(C)C%10(C)C%11(C)C(C)(C)C%12(C)C%13(C)C%14(C)C1(C)C21CC2%15C%141C%131C%12%11C%10%11C9%10C78C63C%10(C524)C%151%11
InChIInChI=1S/C60H76/c1-27(2)32(10)31(9)25-47-34(12)28(3,4)35(13,40(31,47)18)52-41(34,19)43(21)36(14)29(5,6)39(17)46(24)45(23)38(16)30(7,8)37(15)44(22)42(20)33(27,11)48(32)26-49-53(42,48)55(44)51(37,38)56(45)57(46)50(36,39)54(43,52)60(57,58(47,49)52)59(49,55)56/h25-26H2,1-24H3
InChIKeyICGJFHMSYSBJQR-UHFFFAOYSA-N
MW797.27 g/mol
LogP13.09
Rot. Bonds

About 1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane

1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane (PubChem CID 142157343) has the molecular formula C60H76 and a molecular weight of 797.27 g/mol. Its IUPAC name is 1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane.

Molecular Properties

Compound Name1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane
PubChem CID142157343
Molecular FormulaC60H76
Molecular Weight797.27 g/mol
Exact Mass796.59
IUPAC Name1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane
SMILESCC1(C)C2(C)C3(C)CC45C6(C)C(C)(C)C(C)(C34C)C34C6(C)C6(C)C7(C)C(C)(C)C8(C)C9(C)C%10(C)C%11(C)C(C)(C)C%12(C)C%13(C)C%14(C)C1(C)C21CC2%15C%141C%131C%12%11C%10%11C9%10C78C63C%10(C524)C%151%11
InChIInChI=1S/C60H76/c1-27(2)32(10)31(9)25-47-34(12)28(3,4)35(13,40(31,47)18)52-41(34,19)43(21)36(14)29(5,6)39(17)46(24)45(23)38(16)30(7,8)37(15)44(22)42(20)33(27,11)48(32)26-49-53(42,48)55(44)51(37,38)56(45)57(46)50(36,39)54(43,52)60(57,58(47,49)52)59(49,55)56/h25-26H2,1-24H3
InChIKeyICGJFHMSYSBJQR-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.27
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane?
The IUPAC name of 1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane (CID 142157343) is 1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane.
What is the SMILES notation for 1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane?
The canonical SMILES for 1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane is CC1(C)C2(C)C3(C)CC45C6(C)C(C)(C)C(C)(C34C)C34C6(C)C6(C)C7(C)C(C)(C)C8(C)C9(C)C%10(C)C%11(C)C(C)(C)C%12(C)C%13(C)C%14(C)C1(C)C21CC2%15C%141C%131C%12%11C%10%11C9%10C78C63C%10(C524)C%151%11.
What is the InChIKey of 1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane?
The InChIKey is ICGJFHMSYSBJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76/c1-27(2)32(10)31(9)25-47-34(12)28(3,4)35(13,40(31,47)18)52-41(34,19)43(21)36(14)29(5,6)39(17)46(24)45(23)38(16)30(7,8)37(15)44(22)42(20)33(27,11)48(32)26-49-53(42,48)55(44)51(37,38)56(45)57(46)50(36,39)54(43,52)60(57,58(47,49)52)59(49,55)56/h25-26H2,1-24H3.
What are the key properties of 1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane?
1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane has a molecular weight of 797.27 g/mol, XLogP of 13.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4,5,6,7,8,9,9,10,11,12,13,14,14,15,16,17,18,19,19,20-tetracosamethyltricosacyclo[18.16.0.02,35.03,33.05,35.06,33.07,32.08,31.010,31.011,30.012,27.013,26.015,26.016,25.017,24.018,21.021,24.023,28.023,34.025,28.027,30.029,32.029,34]hexatriacontane is sourced from PubChem (CID 142157343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).