ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene

C59H75N — CID 164528429

IUPACethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene
SMILESC=CC1(C(C)C)CCC(c2cc3c4c5cc(c6c7cc8c(cc7n(c3cc2C)c46)C(=C)C2(C(C)C)CCC8(C(C)C)CC2)CCc2cccc(c2)CC5)(C(C)C)CC1.CC
InChIInChI=1S/C57H69N.C2H6/c1-12-54(34(2)3)20-22-56(23-21-54,36(6)7)47-31-45-49(28-38(47)10)58-50-33-44-39(11)55(35(4)5)24-26-57(27-25-55,37(8)9)48(44)32-46(50)52-43-19-17-41-15-13-14-40(29-41)16-18-42(30-43)51(45)53(52)58;1-2/h12-15,28-37H,1,11,16-27H2,2-10H3;1-2H3
InChIKeyBRDNRMQLPRZNGU-UHFFFAOYSA-N
MW798.26 g/mol
LogP16.49
Rot. Bonds6

About ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene

ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene (PubChem CID 164528429) has the molecular formula C59H75N and a molecular weight of 798.26 g/mol. Its IUPAC name is ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene.

Molecular Properties

Compound Nameethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene
PubChem CID164528429
Molecular FormulaC59H75N
Molecular Weight798.26 g/mol
Exact Mass797.59
IUPAC Nameethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene
SMILESC=CC1(C(C)C)CCC(c2cc3c4c5cc(c6c7cc8c(cc7n(c3cc2C)c46)C(=C)C2(C(C)C)CCC8(C(C)C)CC2)CCc2cccc(c2)CC5)(C(C)C)CC1.CC
InChIInChI=1S/C57H69N.C2H6/c1-12-54(34(2)3)20-22-56(23-21-54,36(6)7)47-31-45-49(28-38(47)10)58-50-33-44-39(11)55(35(4)5)24-26-57(27-25-55,37(8)9)48(44)32-46(50)52-43-19-17-41-15-13-14-40(29-41)16-18-42(30-43)51(45)53(52)58;1-2/h12-15,28-37H,1,11,16-27H2,2-10H3;1-2H3
InChIKeyBRDNRMQLPRZNGU-UHFFFAOYSA-N
XLogP16.49
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.26
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene?
The IUPAC name of ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene (CID 164528429) is ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene.
What is the SMILES notation for ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene?
The canonical SMILES for ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene is C=CC1(C(C)C)CCC(c2cc3c4c5cc(c6c7cc8c(cc7n(c3cc2C)c46)C(=C)C2(C(C)C)CCC8(C(C)C)CC2)CCc2cccc(c2)CC5)(C(C)C)CC1.CC.
What is the InChIKey of ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene?
The InChIKey is BRDNRMQLPRZNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69N.C2H6/c1-12-54(34(2)3)20-22-56(23-21-54,36(6)7)47-31-45-49(28-38(47)10)58-50-33-44-39(11)55(35(4)5)24-26-57(27-25-55,37(8)9)48(44)32-46(50)52-43-19-17-41-15-13-14-40(29-41)16-18-42(30-43)51(45)53(52)58;1-2/h12-15,28-37H,1,11,16-27H2,2-10H3;1-2H3.
What are the key properties of ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene?
ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene has a molecular weight of 798.26 g/mol, XLogP of 16.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;20-[4-ethenyl-1,4-di(propan-2-yl)cyclohexyl]-21-methyl-28-methylidene-1,29-di(propan-2-yl)-24-azanonacyclo[27.2.2.15,17.16,16.19,13.02,27.04,25.018,23.024,34]hexatriaconta-2(27),3,5,9,11,13(36),16(35),17(34),18(23),19,21,25-dodecaene is sourced from PubChem (CID 164528429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).