bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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)

C134H142N12O16 — CID 139147675

IUPACbis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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.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(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C40H48O8.5C10H8N2.2C2H3N/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;5*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-3/h2*13-24,41-48H,5-12H2,1-4H3;5*1-8H;2*1H3/t2*21-,22?,23?,24-;;;;;;;
InChIKeyGYJYOGNNRZSRFF-DKJYISQKSA-N
MW2176.68 g/mol
LogP30.52
Rot. Bonds21

About bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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)

bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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 139147675) has the molecular formula C134H142N12O16 and a molecular weight of 2176.68 g/mol. Its IUPAC name is bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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 Namebis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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 CID139147675
Molecular FormulaC134H142N12O16
Molecular Weight2176.68 g/mol
Exact Mass2175.07
IUPAC Namebis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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.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(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C40H48O8.5C10H8N2.2C2H3N/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;5*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-3/h2*13-24,41-48H,5-12H2,1-4H3;5*1-8H;2*1H3/t2*21-,22?,23?,24-;;;;;;;
InChIKeyGYJYOGNNRZSRFF-DKJYISQKSA-N
XLogP30.52
TPSA500.16 Ų
H-Bond Donors16
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002176.68
LogP ≤ 530.52
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1028

Analyze bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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 bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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 bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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 139147675) is bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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 bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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 bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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.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(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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 GYJYOGNNRZSRFF-DKJYISQKSA-N. The full InChI is InChI=1S/2C40H48O8.5C10H8N2.2C2H3N/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;5*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2-3/h2*13-24,41-48H,5-12H2,1-4H3;5*1-8H;2*1H3/t2*21-,22?,23?,24-;;;;;;;.
What are the key properties of bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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)?
bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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 2176.68 g/mol, XLogP of 30.52, 21 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);pentakis(4-pyridin-4-ylpyridine);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 139147675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).