1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane

C65H106 — CID 123667893

IUPAC1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane
SMILESCC(C)C1(C)C(C)(C)C2(C)C(C)(C1(C)C(C)C)C1(C)C2(C)C2(C)C1(C)C1(C)C2(C)C2(C)C1(C)C1(C)C3(C)C4(C)C5(C)C6(C)C7(C)C8(C)CC(C)(C)C8(C)C7(C)C6(C)C5(C)C4(C)C3(C)C21C
InChIInChI=1S/C65H106/c1-36(2)41(10)39(7,8)44(13)46(15,42(41,11)37(3)4)50(19)48(44,17)52(21)54(50,23)58(27)56(52,25)60(29)62(58,31)65(34)61(30)57(26)53(22)49(18)45(14)40(9)35-38(5,6)43(40,12)47(45,16)51(49,20)55(53,24)59(57,28)63(61,32)64(60,65)33/h36-37H,35H2,1-34H3
InChIKeyCVURPXHPVARBEL-UHFFFAOYSA-N
MW887.56 g/mol
LogP18.08
Rot. Bonds2

About 1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane

1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane (PubChem CID 123667893) has the molecular formula C65H106 and a molecular weight of 887.56 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane
PubChem CID123667893
Molecular FormulaC65H106
Molecular Weight887.56 g/mol
Exact Mass886.83
IUPAC Name1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane
SMILESCC(C)C1(C)C(C)(C)C2(C)C(C)(C1(C)C(C)C)C1(C)C2(C)C2(C)C1(C)C1(C)C2(C)C2(C)C1(C)C1(C)C3(C)C4(C)C5(C)C6(C)C7(C)C8(C)CC(C)(C)C8(C)C7(C)C6(C)C5(C)C4(C)C3(C)C21C
InChIInChI=1S/C65H106/c1-36(2)41(10)39(7,8)44(13)46(15,42(41,11)37(3)4)50(19)48(44,17)52(21)54(50,23)58(27)56(52,25)60(29)62(58,31)65(34)61(30)57(26)53(22)49(18)45(14)40(9)35-38(5,6)43(40,12)47(45,16)51(49,20)55(53,24)59(57,28)63(61,32)64(60,65)33/h36-37H,35H2,1-34H3
InChIKeyCVURPXHPVARBEL-UHFFFAOYSA-N
XLogP18.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.56
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane with MolForge

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Related Compounds

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CID 123620916
1,2,3,3,5,6,7,8,9,10-decamethyltetracyclo[4.4.0.02,5.07,10]decane
CID 123585245
12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane
CID 123250463
1,2,3,3,5,6,7,8-octamethyltricyclo[4.2.0.02,5]octane
CID 91455245
2,4-dimethyl-2-propan-2-yl-3-prop-1-en-2-yltricyclo[2.1.0.01,3]pentane
CID 123561552
1-methyl-3-propan-2-ylbicyclo[1.1.0]butane
CID 123793807
1-tert-butyl-2,2-dimethyl-1-propan-2-ylcyclopropane
CID 12600021
1,2,3,4,5,6,12,14,14-nonamethyl-3-propan-2-ylhexacyclo[6.6.0.02,7.04,13.05,11.09,13]tetradecane
CID 123841923
1,2,3,4,4,5,5,6,7,8,9,10,10,11,11,12,12,13,14,14,15,15-docosamethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
CID 58944237
1,3,5,7-tetra(propan-2-yl)adamantane
CID 11381171
1,2,3,4,5,6,7,8-octamethylcubane;hydrofluoride
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CID 91355766

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane?
The IUPAC name of 1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane (CID 123667893) is 1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane.
What is the SMILES notation for 1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane?
The canonical SMILES for 1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane is CC(C)C1(C)C(C)(C)C2(C)C(C)(C1(C)C(C)C)C1(C)C2(C)C2(C)C1(C)C1(C)C2(C)C2(C)C1(C)C1(C)C3(C)C4(C)C5(C)C6(C)C7(C)C8(C)CC(C)(C)C8(C)C7(C)C6(C)C5(C)C4(C)C3(C)C21C.
What is the InChIKey of 1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane?
The InChIKey is CVURPXHPVARBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H106/c1-36(2)41(10)39(7,8)44(13)46(15,42(41,11)37(3)4)50(19)48(44,17)52(21)54(50,23)58(27)56(52,25)60(29)62(58,31)65(34)61(30)57(26)53(22)49(18)45(14)40(9)35-38(5,6)43(40,12)47(45,16)51(49,20)55(53,24)59(57,28)63(61,32)64(60,65)33/h36-37H,35H2,1-34H3.
What are the key properties of 1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane?
1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane has a molecular weight of 887.56 g/mol, XLogP of 18.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,8,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,24,25,26,27,28,29-triacontamethyl-22,23-di(propan-2-yl)tridecacyclo[14.13.0.02,15.03,14.04,13.05,12.06,11.07,10.017,29.018,28.019,27.020,26.021,25]nonacosane is sourced from PubChem (CID 123667893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).