undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne

C60H52 — CID 10652786

IUPACundecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne
SMILESC1#CC2=C(C#CC#CC3=C(C#CC#CC4C5CCC(CC5)C4C#CC#CC4=C(C#CC#CC5=C(C#C1)C1CCC5CC1)C1CCC4CC1)C1CCC3CC1)C1CCC2CC1
InChIInChI=1S/C60H52/c1-2-12-52-42-25-27-44(28-26-42)54(52)14-5-6-16-56-46-33-35-48(36-34-46)58(56)18-9-10-20-60-50-39-37-49(38-40-50)59(60)19-8-7-17-57-47-31-29-45(30-32-47)55(57)15-4-3-13-53-43-23-21-41(22-24-43)51(53)11-1/h41-51,53H,21-40H2
InChIKeyRDIQWHWDCGYLMC-UHFFFAOYSA-N
MW773.08 g/mol
LogP10.55
Rot. Bonds

About undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne

undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne (PubChem CID 10652786) has the molecular formula C60H52 and a molecular weight of 773.08 g/mol. Its IUPAC name is undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne.

Molecular Properties

Compound Nameundecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne
PubChem CID10652786
Molecular FormulaC60H52
Molecular Weight773.08 g/mol
Exact Mass772.41
IUPAC Nameundecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne
SMILESC1#CC2=C(C#CC#CC3=C(C#CC#CC4C5CCC(CC5)C4C#CC#CC4=C(C#CC#CC5=C(C#C1)C1CCC5CC1)C1CCC4CC1)C1CCC3CC1)C1CCC2CC1
InChIInChI=1S/C60H52/c1-2-12-52-42-25-27-44(28-26-42)54(52)14-5-6-16-56-46-33-35-48(36-34-46)58(56)18-9-10-20-60-50-39-37-49(38-40-50)59(60)19-8-7-17-57-47-31-29-45(30-32-47)55(57)15-4-3-13-53-43-23-21-41(22-24-43)51(53)11-1/h41-51,53H,21-40H2
InChIKeyRDIQWHWDCGYLMC-UHFFFAOYSA-N
XLogP10.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.08
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne with MolForge

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Related Compounds

(1R,3Z,6R,7S,12S)-3-[(1S,6S,7R,12R)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 139124123
(1R,3E,6R,7S,12S)-3-[(1R,6R,7S,12S)-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylidene]pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 139124124
Heptacyclo[20.2.2.26,9.214,17.02,21.05,10.013,18]triaconta-2(21),5(10),13(18)-trien-3,11,19-triyne
CID 10500624
Heptacyclo[26.2.2.28,11.218,21.02,27.07,12.017,22]hexatriaconta-2(27),7(12),17(22)-trien-3,5,13,15,23,25-hexayne
CID 10576036
Nonacyclo[28.2.2.26,9.214,17.222,25.02,29.05,10.013,18.021,26]tetraconta-2(29),5(10),13(18),21(26)-tetraen-3,11,19,27-tetrayne
CID 10792087
4-(2-Adamantylidene)-2,2-dimethyladamantane
CID 86187079
(6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene
CID 123656550
Octadecacyclo[18.18.0.02,19.03,18.04,17.05,16.06,15.07,14.08,13.09,12.021,38.022,37.023,36.024,35.025,34.026,33.027,32.028,31]octatriaconta-6(15),26(33)-diene
CID 123722792
4-[3-[2-(3,4-Dipropylcyclohexyl)ethynyl]cyclohexylidene]-1,2-dipropylcyclohexane
CID 123856048
1-[(Z)-1,2-dicyclohexylprop-1-enyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 140430421
1-[(Z)-1,2-dicyclohexylprop-1-enyl]-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 140430428
1,4-Bis[2-cyclohexyl-2-(4-methylcyclohexyl)ethenyl]-2-(3,7-dimethyloctyl)-5-methylcyclohexane
CID 140432399

Frequently Asked Questions

What is the IUPAC name of undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne?
The IUPAC name of undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne (CID 10652786) is undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne.
What is the SMILES notation for undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne?
The canonical SMILES for undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne is C1#CC2=C(C#CC#CC3=C(C#CC#CC4C5CCC(CC5)C4C#CC#CC4=C(C#CC#CC5=C(C#C1)C1CCC5CC1)C1CCC4CC1)C1CCC3CC1)C1CCC2CC1.
What is the InChIKey of undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne?
The InChIKey is RDIQWHWDCGYLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52/c1-2-12-52-42-25-27-44(28-26-42)54(52)14-5-6-16-56-46-33-35-48(36-34-46)58(56)18-9-10-20-60-50-39-37-49(38-40-50)59(60)19-8-7-17-57-47-31-29-45(30-32-47)55(57)15-4-3-13-53-43-23-21-41(22-24-43)51(53)11-1/h41-51,53H,21-40H2.
What are the key properties of undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne?
undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne has a molecular weight of 773.08 g/mol, XLogP of 10.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for undecacyclo[46.2.2.28,11.218,21.228,31.238,41.02,47.07,12.017,22.027,32.037,42]hexaconta-2(47),7(12),17(22),27(32)-tetraen-3,5,13,15,23,25,33,35,43,45-decayne is sourced from PubChem (CID 10652786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).