acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene

C49H57NO12 — CID 139094171

IUPACacetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene
SMILESCC#N.COc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1c(OC)cc(OC)c(c1OC)Cc1cc(OC)c(cc1OC)Cc1c(OC)cc(OC)c(c1OC)C2
InChIInChI=1S/C47H54O12.C2H3N/c1-48-36-20-28-14-32-42(54-7)24-44(56-9)34(46(32)58-11)16-30-22-41(53-6)31(23-40(30)52-5)17-35-45(57-10)25-43(55-8)33(47(35)59-12)15-29-21-37(49-2)27(19-39(29)51-4)13-26(36)18-38(28)50-3;1-2-3/h18-25H,13-17H2,1-12H3;1H3
InChIKeyDIILTYIKOOGDED-UHFFFAOYSA-N
MW851.99 g/mol
LogP8.59
Rot. Bonds12

About acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene

acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene (PubChem CID 139094171) has the molecular formula C49H57NO12 and a molecular weight of 851.99 g/mol. Its IUPAC name is acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene.

Molecular Properties

Compound Nameacetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene
PubChem CID139094171
Molecular FormulaC49H57NO12
Molecular Weight851.99 g/mol
Exact Mass851.39
IUPAC Nameacetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene
SMILESCC#N.COc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1c(OC)cc(OC)c(c1OC)Cc1cc(OC)c(cc1OC)Cc1c(OC)cc(OC)c(c1OC)C2
InChIInChI=1S/C47H54O12.C2H3N/c1-48-36-20-28-14-32-42(54-7)24-44(56-9)34(46(32)58-11)16-30-22-41(53-6)31(23-40(30)52-5)17-35-45(57-10)25-43(55-8)33(47(35)59-12)15-29-21-37(49-2)27(19-39(29)51-4)13-26(36)18-38(28)50-3;1-2-3/h18-25H,13-17H2,1-12H3;1H3
InChIKeyDIILTYIKOOGDED-UHFFFAOYSA-N
XLogP8.59
TPSA134.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.99
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene?
The IUPAC name of acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene (CID 139094171) is acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene.
What is the SMILES notation for acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene?
The canonical SMILES for acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene is CC#N.COc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1c(OC)cc(OC)c(c1OC)Cc1cc(OC)c(cc1OC)Cc1c(OC)cc(OC)c(c1OC)C2.
What is the InChIKey of acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene?
The InChIKey is DIILTYIKOOGDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54O12.C2H3N/c1-48-36-20-28-14-32-42(54-7)24-44(56-9)34(46(32)58-11)16-30-22-41(53-6)31(23-40(30)52-5)17-35-45(57-10)25-43(55-8)33(47(35)59-12)15-29-21-37(49-2)27(19-39(29)51-4)13-26(36)18-38(28)50-3;1-2-3/h18-25H,13-17H2,1-12H3;1H3.
What are the key properties of acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene?
acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene has a molecular weight of 851.99 g/mol, XLogP of 8.59, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4,9,11,15,20,22,26,28,30,31,33,34-dodecamethoxyhexacyclo[23.2.2.23,6.214,17.18,12.119,23]pentatriaconta-1(27),3(35),4,6(34),8(33),9,11,14(32),15,17(31),19,21,23(30),25,28-pentadecaene is sourced from PubChem (CID 139094171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).