isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate

C56H42N2O2 — CID 159629730

IUPACisocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C23C4=CC=C5c6ccc7c8c6c(c6c9c8c8c%10c%11c%12c%13c%14c%15c(c2c-6c%14c%119)C4CCC%15C%13CCC%12C%10CCC78)C513.[C-]#[N+]C.[C-]#[N+]C
InChIInChI=1S/C52H36O2.2C2H3N/c1-54-31(53)8-5-19-50(20-6-3-2-4-7-20)51-29-17-18-30-28-16-14-26-24-12-10-22-21-9-11-23-25-13-15-27(29)38-36(25)41-34(23)32(21)40-33(22)35(24)42-37(26)39(28)49(52(30,50)51)47-45(42)43(40)44(41)46(47)48(38)51;2*1-3-2/h2-4,6-7,13,15,17-18,21-24,26,28H,5,8-12,14,16,19H2,1H3;2*1H3
InChIKeyMOYQYMSVSZKUSS-UHFFFAOYSA-N
MW774.96 g/mol
LogP12.76
Rot. Bonds5

About isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate

isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate (PubChem CID 159629730) has the molecular formula C56H42N2O2 and a molecular weight of 774.96 g/mol. Its IUPAC name is isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate.

Molecular Properties

Compound Nameisocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate
PubChem CID159629730
Molecular FormulaC56H42N2O2
Molecular Weight774.96 g/mol
Exact Mass774.32
IUPAC Nameisocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C23C4=CC=C5c6ccc7c8c6c(c6c9c8c8c%10c%11c%12c%13c%14c%15c(c2c-6c%14c%119)C4CCC%15C%13CCC%12C%10CCC78)C513.[C-]#[N+]C.[C-]#[N+]C
InChIInChI=1S/C52H36O2.2C2H3N/c1-54-31(53)8-5-19-50(20-6-3-2-4-7-20)51-29-17-18-30-28-16-14-26-24-12-10-22-21-9-11-23-25-13-15-27(29)38-36(25)41-34(23)32(21)40-33(22)35(24)42-37(26)39(28)49(52(30,50)51)47-45(42)43(40)44(41)46(47)48(38)51;2*1-3-2/h2-4,6-7,13,15,17-18,21-24,26,28H,5,8-12,14,16,19H2,1H3;2*1H3
InChIKeyMOYQYMSVSZKUSS-UHFFFAOYSA-N
XLogP12.76
TPSA35.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.96
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate with MolForge

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Related Compounds

methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate
CID 123949428
methyl 4-(29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl)butanoate
CID 140808644
CID 101028218
CID 101028218
methyl 4-(20-phenyl-20-henicosacyclo[32.14.1.02,33.04,31.06,30.08,28.010,26.012,25.014,23.015,21.018,46.019,21.019,44.022,42.024,40.027,39.029,38.032,37.035,43.036,41.045,49]nonatetraconta-2(33),3,6,9,12,14(23),16,18(46),24,26,29,31,34,36,38,40,43,45(49),47-nonadecaenyl)butanoate
CID 123418820
methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate
CID 130368114
methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate
CID 134094247
methyl 4-(8-phenyl-8-heptadecacyclo[28.10.1.02,29.05,28.06,26.07,9.010,25.011,23.014,22.015,20.018,38.019,36.021,34.024,33.027,32.031,35.037,41]hentetraconta-1,3,5,10(25),11(23),12,14,16,18(38),19,21,24(33),26,28,30(41),31,34,36,39-nonadecaenyl)butanoate
CID 140870139
methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3,5,7(34),8,11,13,15(20),16,18,28,31,35,37-pentadecaenyl)butanoate
CID 90909550
methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate
CID 59926308
methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate
CID 123984561
methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)pentanoate
CID 140721905
diphenyltin;bis(5-methoxy-5-oxopentanoic acid)
CID 11706767

Frequently Asked Questions

What is the IUPAC name of isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate?
The IUPAC name of isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate (CID 159629730) is isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate.
What is the SMILES notation for isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate?
The canonical SMILES for isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate is COC(=O)CCCC1(c2ccccc2)C23C4=CC=C5c6ccc7c8c6c(c6c9c8c8c%10c%11c%12c%13c%14c%15c(c2c-6c%14c%119)C4CCC%15C%13CCC%12C%10CCC78)C513.[C-]#[N+]C.[C-]#[N+]C.
What is the InChIKey of isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate?
The InChIKey is MOYQYMSVSZKUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36O2.2C2H3N/c1-54-31(53)8-5-19-50(20-6-3-2-4-7-20)51-29-17-18-30-28-16-14-26-24-12-10-22-21-9-11-23-25-13-15-27(29)38-36(25)41-34(23)32(21)40-33(22)35(24)42-37(26)39(28)49(52(30,50)51)47-45(42)43(40)44(41)46(47)48(38)51;2*1-3-2/h2-4,6-7,13,15,17-18,21-24,26,28H,5,8-12,14,16,19H2,1H3;2*1H3.
What are the key properties of isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate?
isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate has a molecular weight of 774.96 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanomethane;methyl 4-(31-phenyl-31-heptadecacyclo[10.8.8.821,28.523,26.04,22.05,24.08,25.09,27.013,30.016,32.017,34.020,35.029,38.030,32.033,39.036,40.037,41]hentetraconta-9(27),10,12(28),13,15,21,23,25,29(38),33(39),34,36(40),37(41)-tridecaenyl)butanoate is sourced from PubChem (CID 159629730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).