bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol)

C104H106N8O16 — CID 139147972

IUPACbis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol)
SMILESCC#N.CC#N.CC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.CC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C32H32O8.3C12H12N2.2C2H3N/c2*1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36;3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-2-3/h2*5-16,33-40H,1-4H3;3*3-10H,1-2H2;2*1H3/t2*13-,14?,15?,16-;;;;;
InChIKeyOCURGEIBFDTUCB-XQJWEOHISA-N
MW1724.03 g/mol
LogP20.35
Rot. Bonds9

About bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol)

bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol) (PubChem CID 139147972) has the molecular formula C104H106N8O16 and a molecular weight of 1724.03 g/mol. Its IUPAC name is bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol).

Molecular Properties

Compound Namebis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol)
PubChem CID139147972
Molecular FormulaC104H106N8O16
Molecular Weight1724.03 g/mol
Exact Mass1722.77
IUPAC Namebis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol)
SMILESCC#N.CC#N.CC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.CC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C32H32O8.3C12H12N2.2C2H3N/c2*1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36;3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-2-3/h2*5-16,33-40H,1-4H3;3*3-10H,1-2H2;2*1H3/t2*13-,14?,15?,16-;;;;;
InChIKeyOCURGEIBFDTUCB-XQJWEOHISA-N
XLogP20.35
TPSA448.60 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001724.03
LogP ≤ 520.35
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Analyze bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol)?
The IUPAC name of bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol) (CID 139147972) is bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol).
What is the SMILES notation for bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol)?
The canonical SMILES for bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol) is CC#N.CC#N.CC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.CC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol)?
The InChIKey is OCURGEIBFDTUCB-XQJWEOHISA-N. The full InChI is InChI=1S/2C32H32O8.3C12H12N2.2C2H3N/c2*1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36;3*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-2-3/h2*5-16,33-40H,1-4H3;3*3-10H,1-2H2;2*1H3/t2*13-,14?,15?,16-;;;;;.
What are the key properties of bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol)?
bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol) has a molecular weight of 1724.03 g/mol, XLogP of 20.35, 9 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);tris(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol) is sourced from PubChem (CID 139147972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).