bis(4-pyridin-4-ylpyridine);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;dihydrate

C52H52N4O10 — CID 139145901

IUPACbis(4-pyridin-4-ylpyridine);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;dihydrate
SMILESCC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O.O.O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C32H32O8.2C10H8N2.2H2O/c1-13-17-5-19(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;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h5-16,33-40H,1-4H3;2*1-8H;2*1H2/t13-,14?,15?,16+;;;;
InChIKeyDPWMRRXXMYFUTH-PBXHGICZSA-N
MW893.01 g/mol
LogP8.89
Rot. Bonds2

About bis(4-pyridin-4-ylpyridine);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;dihydrate

bis(4-pyridin-4-ylpyridine);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;dihydrate (PubChem CID 139145901) has the molecular formula C52H52N4O10 and a molecular weight of 893.01 g/mol. Its IUPAC name is bis(4-pyridin-4-ylpyridine);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;dihydrate.

Molecular Properties

Compound Namebis(4-pyridin-4-ylpyridine);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;dihydrate
PubChem CID139145901
Molecular FormulaC52H52N4O10
Molecular Weight893.01 g/mol
Exact Mass892.37
IUPAC Namebis(4-pyridin-4-ylpyridine);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;dihydrate
SMILESCC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O.O.O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C32H32O8.2C10H8N2.2H2O/c1-13-17-5-19(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;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h5-16,33-40H,1-4H3;2*1-8H;2*1H2/t13-,14?,15?,16+;;;;
InChIKeyDPWMRRXXMYFUTH-PBXHGICZSA-N
XLogP8.89
TPSA276.40 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500893.01
LogP ≤ 58.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze bis(4-pyridin-4-ylpyridine);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;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-pyridin-4-ylpyridine);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;dihydrate?
The IUPAC name of bis(4-pyridin-4-ylpyridine);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;dihydrate (CID 139145901) is bis(4-pyridin-4-ylpyridine);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;dihydrate.
What is the SMILES notation for bis(4-pyridin-4-ylpyridine);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;dihydrate?
The canonical SMILES for bis(4-pyridin-4-ylpyridine);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;dihydrate is CC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O.O.O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(4-pyridin-4-ylpyridine);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;dihydrate?
The InChIKey is DPWMRRXXMYFUTH-PBXHGICZSA-N. The full InChI is InChI=1S/C32H32O8.2C10H8N2.2H2O/c1-13-17-5-19(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;2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h5-16,33-40H,1-4H3;2*1-8H;2*1H2/t13-,14?,15?,16+;;;;.
What are the key properties of bis(4-pyridin-4-ylpyridine);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;dihydrate?
bis(4-pyridin-4-ylpyridine);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;dihydrate has a molecular weight of 893.01 g/mol, XLogP of 8.89, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-pyridin-4-ylpyridine);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;dihydrate is sourced from PubChem (CID 139145901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).