12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane

C68H126N10 — CID 91576016

IUPAC12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane
SMILESCCCC1CC2NC1CC1NC(C(C)C1CC)C1NC(CC3NC(CC3CCC)C3CCC(N3)C3CC(CCC)C(CC4NC(C(C)C4CC)C4NC(CC5NC(CC5CCC)C5CCC2N5)C(CC)C4C)N3)C(CC)C1C
InChIInChI=1S/C68H126N10/c1-13-21-41-29-61-49-25-26-50(69-49)62-30-42(22-14-2)54(72-62)34-59-47(19-7)39(11)67(77-59)68-40(12)48(20-8)60(78-68)36-56-44(24-16-4)32-64(74-56)52-28-27-51(70-52)63-31-43(23-15-3)55(73-63)35-58-46(18-6)38(10)66(76-58)65-37(9)45(17-5)57(75-65)33-53(41)71-61/h37-78H,13-36H2,1-12H3
InChIKeyZROVEDSNPGDNKT-UHFFFAOYSA-N
MW1083.83 g/mol
LogP10.40
Rot. Bonds12

About 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane

12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane (PubChem CID 91576016) has the molecular formula C68H126N10 and a molecular weight of 1083.83 g/mol. Its IUPAC name is 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane.

Molecular Properties

Compound Name12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane
PubChem CID91576016
Molecular FormulaC68H126N10
Molecular Weight1083.83 g/mol
Exact Mass1083.02
IUPAC Name12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane
SMILESCCCC1CC2NC1CC1NC(C(C)C1CC)C1NC(CC3NC(CC3CCC)C3CCC(N3)C3CC(CCC)C(CC4NC(C(C)C4CC)C4NC(CC5NC(CC5CCC)C5CCC2N5)C(CC)C4C)N3)C(CC)C1C
InChIInChI=1S/C68H126N10/c1-13-21-41-29-61-49-25-26-50(69-49)62-30-42(22-14-2)54(72-62)34-59-47(19-7)39(11)67(77-59)68-40(12)48(20-8)60(78-68)36-56-44(24-16-4)32-64(74-56)52-28-27-51(70-52)63-31-43(23-15-3)55(73-63)35-58-46(18-6)38(10)66(76-58)65-37(9)45(17-5)57(75-65)33-53(41)71-61/h37-78H,13-36H2,1-12H3
InChIKeyZROVEDSNPGDNKT-UHFFFAOYSA-N
XLogP10.40
TPSA120.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.83
LogP ≤ 510.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane?
The IUPAC name of 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane (CID 91576016) is 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane.
What is the SMILES notation for 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane?
The canonical SMILES for 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane is CCCC1CC2NC1CC1NC(C(C)C1CC)C1NC(CC3NC(CC3CCC)C3CCC(N3)C3CC(CCC)C(CC4NC(C(C)C4CC)C4NC(CC5NC(CC5CCC)C5CCC2N5)C(CC)C4C)N3)C(CC)C1C.
What is the InChIKey of 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane?
The InChIKey is ZROVEDSNPGDNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H126N10/c1-13-21-41-29-61-49-25-26-50(69-49)62-30-42(22-14-2)54(72-62)34-59-47(19-7)39(11)67(77-59)68-40(12)48(20-8)60(78-68)36-56-44(24-16-4)32-64(74-56)52-28-27-51(70-52)63-31-43(23-15-3)55(73-63)35-58-46(18-6)38(10)66(76-58)65-37(9)45(17-5)57(75-65)33-53(41)71-61/h37-78H,13-36H2,1-12H3.
What are the key properties of 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane?
12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane has a molecular weight of 1083.83 g/mol, XLogP of 10.40, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12,17,34,39-tetraethyl-13,16,35,38-tetramethyl-8,21,30,43-tetrapropyl-45,46,47,48,49,50,51,52,53,54-decazaundecacyclo[40.2.1.12,5.16,9.111,14.115,18.120,23.124,27.128,31.133,36.137,40]tetrapentacontane is sourced from PubChem (CID 91576016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).