bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene

C57H78N2O4 — CID 139147320

IUPACbis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene
SMILESC=CCC1c2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc(c2OC)C(CC)c2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc1c2OC.CC#N.CC#N
InChIInChI=1S/C53H72O4.2C2H3N/c1-19-21-41-44-30-38(52(9,10)11)26-34(48(44)56-17)22-32-24-36(50(3,4)5)28-42(46(32)54-15)40(20-2)43-29-37(51(6,7)8)25-33(47(43)55-16)23-35-27-39(53(12,13)14)31-45(41)49(35)57-18;2*1-2-3/h19,24-31,40-41H,1,20-23H2,2-18H3;2*1H3
InChIKeyFBXGPZSXEJUOSQ-UHFFFAOYSA-N
MW855.26 g/mol
LogP14.72
Rot. Bonds7

About bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene

bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene (PubChem CID 139147320) has the molecular formula C57H78N2O4 and a molecular weight of 855.26 g/mol. Its IUPAC name is bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene.

Molecular Properties

Compound Namebis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene
PubChem CID139147320
Molecular FormulaC57H78N2O4
Molecular Weight855.26 g/mol
Exact Mass854.60
IUPAC Namebis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene
SMILESC=CCC1c2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc(c2OC)C(CC)c2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc1c2OC.CC#N.CC#N
InChIInChI=1S/C53H72O4.2C2H3N/c1-19-21-41-44-30-38(52(9,10)11)26-34(48(44)56-17)22-32-24-36(50(3,4)5)28-42(46(32)54-15)40(20-2)43-29-37(51(6,7)8)25-33(47(43)55-16)23-35-27-39(53(12,13)14)31-45(41)49(35)57-18;2*1-2-3/h19,24-31,40-41H,1,20-23H2,2-18H3;2*1H3
InChIKeyFBXGPZSXEJUOSQ-UHFFFAOYSA-N
XLogP14.72
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.26
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene?
The IUPAC name of bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene (CID 139147320) is bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene.
What is the SMILES notation for bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene?
The canonical SMILES for bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene is C=CCC1c2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc(c2OC)C(CC)c2cc(C(C)(C)C)cc(c2OC)Cc2cc(C(C)(C)C)cc1c2OC.CC#N.CC#N.
What is the InChIKey of bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene?
The InChIKey is FBXGPZSXEJUOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72O4.2C2H3N/c1-19-21-41-44-30-38(52(9,10)11)26-34(48(44)56-17)22-32-24-36(50(3,4)5)28-42(46(32)54-15)40(20-2)43-29-37(51(6,7)8)25-33(47(43)55-16)23-35-27-39(53(12,13)14)31-45(41)49(35)57-18;2*1-2-3/h19,24-31,40-41H,1,20-23H2,2-18H3;2*1H3.
What are the key properties of bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene?
bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene has a molecular weight of 855.26 g/mol, XLogP of 14.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);5,11,17,23-tetratert-butyl-2-ethyl-25,26,27,28-tetramethoxy-14-prop-2-enylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene is sourced from PubChem (CID 139147320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).