tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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)

C134H153N11O16 — CID 139147971

IUPACtris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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.CC#N.CCCC1c2cc(c(O)cc2O)[C@H](CCC)c2cc(c(O)cc2O)C(CCC)c2cc(c(O)cc2O)[C@@H](CCC)c2cc1c(O)cc2O.CCCC1c2cc(c(O)cc2O)[C@H](CCC)c2cc(c(O)cc2O)C(CCC)c2cc(c(O)cc2O)[C@@H](CCC)c2cc1c(O)cc2O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C40H48O8.4C12H12N2.3C2H3N/c2*1-5-9-21-25-13-27(35(43)17-33(25)41)22(10-6-2)29-15-31(39(47)19-37(29)45)24(12-8-4)32-16-30(38(46)20-40(32)48)23(11-7-3)28-14-26(21)34(42)18-36(28)44;4*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;3*1-2-3/h2*13-24,41-48H,5-12H2,1-4H3;4*3-10H,1-2H2;3*1H3/t2*21-,22?,23?,24-;;;;;;;
InChIKeyJNQFKZMWTKQJKN-DKJYISQKSA-N
MW2173.76 g/mol
LogP29.38
Rot. Bonds28

About tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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)

tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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 139147971) has the molecular formula C134H153N11O16 and a molecular weight of 2173.76 g/mol. Its IUPAC name is tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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 Nametris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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 CID139147971
Molecular FormulaC134H153N11O16
Molecular Weight2173.76 g/mol
Exact Mass2172.15
IUPAC Nametris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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.CC#N.CCCC1c2cc(c(O)cc2O)[C@H](CCC)c2cc(c(O)cc2O)C(CCC)c2cc(c(O)cc2O)[C@@H](CCC)c2cc1c(O)cc2O.CCCC1c2cc(c(O)cc2O)[C@H](CCC)c2cc(c(O)cc2O)C(CCC)c2cc(c(O)cc2O)[C@@H](CCC)c2cc1c(O)cc2O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C40H48O8.4C12H12N2.3C2H3N/c2*1-5-9-21-25-13-27(35(43)17-33(25)41)22(10-6-2)29-15-31(39(47)19-37(29)45)24(12-8-4)32-16-30(38(46)20-40(32)48)23(11-7-3)28-14-26(21)34(42)18-36(28)44;4*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;3*1-2-3/h2*13-24,41-48H,5-12H2,1-4H3;4*3-10H,1-2H2;3*1H3/t2*21-,22?,23?,24-;;;;;;;
InChIKeyJNQFKZMWTKQJKN-DKJYISQKSA-N
XLogP29.38
TPSA498.17 Ų
H-Bond Donors16
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002173.76
LogP ≤ 529.38
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1027

Analyze tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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 tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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 tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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 139147971) is tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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 tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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 tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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.CC#N.CCCC1c2cc(c(O)cc2O)[C@H](CCC)c2cc(c(O)cc2O)C(CCC)c2cc(c(O)cc2O)[C@@H](CCC)c2cc1c(O)cc2O.CCCC1c2cc(c(O)cc2O)[C@H](CCC)c2cc(c(O)cc2O)C(CCC)c2cc(c(O)cc2O)[C@@H](CCC)c2cc1c(O)cc2O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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 JNQFKZMWTKQJKN-DKJYISQKSA-N. The full InChI is InChI=1S/2C40H48O8.4C12H12N2.3C2H3N/c2*1-5-9-21-25-13-27(35(43)17-33(25)41)22(10-6-2)29-15-31(39(47)19-37(29)45)24(12-8-4)32-16-30(38(46)20-40(32)48)23(11-7-3)28-14-26(21)34(42)18-36(28)44;4*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;3*1-2-3/h2*13-24,41-48H,5-12H2,1-4H3;4*3-10H,1-2H2;3*1H3/t2*21-,22?,23?,24-;;;;;;;.
What are the key properties of tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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)?
tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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 2173.76 g/mol, XLogP of 29.38, 28 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);tetrakis(4-(2-pyridin-4-ylethyl)pyridine);bis(2,8,14,20-tetrapropylpentacyclo[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 139147971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).