bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate

C66H64N6O15 — CID 139199237

IUPACbis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate
SMILESCCC1c2cc(c(O)c(O)c2O)[C@H](CC)c2cc(c(O)c(O)c2O)C(CC)c2cc(c(O)c(O)c2O)[C@@H](CC)c2cc1c(O)c(O)c2O.O.Oc1ccc2ccccc2c1/N=N/c1ccccn1.Oc1ccc2ccccc2c1/N=N/c1ccccn1
InChIInChI=1S/C36H40O12.2C15H11N3O.H2O/c1-5-13-17-9-19(27(39)33(45)25(17)37)14(6-2)21-11-23(31(43)35(47)29(21)41)16(8-4)24-12-22(30(42)36(48)32(24)44)15(7-3)20-10-18(13)26(38)34(46)28(20)40;2*19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14;/h9-16,37-48H,5-8H2,1-4H3;2*1-10,19H;1H2/b;2*18-17+;/t13-,14?,15?,16-;;;
InChIKeyYTWCFOIOLRFIQQ-YBTHUGBFSA-N
MW1181.26 g/mol
LogP14.52
Rot. Bonds8

About bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate

bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate (PubChem CID 139199237) has the molecular formula C66H64N6O15 and a molecular weight of 1181.26 g/mol. Its IUPAC name is bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate.

Molecular Properties

Compound Namebis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate
PubChem CID139199237
Molecular FormulaC66H64N6O15
Molecular Weight1181.26 g/mol
Exact Mass1180.44
IUPAC Namebis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate
SMILESCCC1c2cc(c(O)c(O)c2O)[C@H](CC)c2cc(c(O)c(O)c2O)C(CC)c2cc(c(O)c(O)c2O)[C@@H](CC)c2cc1c(O)c(O)c2O.O.Oc1ccc2ccccc2c1/N=N/c1ccccn1.Oc1ccc2ccccc2c1/N=N/c1ccccn1
InChIInChI=1S/C36H40O12.2C15H11N3O.H2O/c1-5-13-17-9-19(27(39)33(45)25(17)37)14(6-2)21-11-23(31(43)35(47)29(21)41)16(8-4)24-12-22(30(42)36(48)32(24)44)15(7-3)20-10-18(13)26(38)34(46)28(20)40;2*19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14;/h9-16,37-48H,5-8H2,1-4H3;2*1-10,19H;1H2/b;2*18-17+;/t13-,14?,15?,16-;;;
InChIKeyYTWCFOIOLRFIQQ-YBTHUGBFSA-N
XLogP14.52
TPSA389.94 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001181.26
LogP ≤ 514.52
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate?
The IUPAC name of bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate (CID 139199237) is bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate.
What is the SMILES notation for bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate?
The canonical SMILES for bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate is CCC1c2cc(c(O)c(O)c2O)[C@H](CC)c2cc(c(O)c(O)c2O)C(CC)c2cc(c(O)c(O)c2O)[C@@H](CC)c2cc1c(O)c(O)c2O.O.Oc1ccc2ccccc2c1/N=N/c1ccccn1.Oc1ccc2ccccc2c1/N=N/c1ccccn1.
What is the InChIKey of bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate?
The InChIKey is YTWCFOIOLRFIQQ-YBTHUGBFSA-N. The full InChI is InChI=1S/C36H40O12.2C15H11N3O.H2O/c1-5-13-17-9-19(27(39)33(45)25(17)37)14(6-2)21-11-23(31(43)35(47)29(21)41)16(8-4)24-12-22(30(42)36(48)32(24)44)15(7-3)20-10-18(13)26(38)34(46)28(20)40;2*19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14;/h9-16,37-48H,5-8H2,1-4H3;2*1-10,19H;1H2/b;2*18-17+;/t13-,14?,15?,16-;;;.
What are the key properties of bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate?
bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate has a molecular weight of 1181.26 g/mol, XLogP of 14.52, 8 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);2,8,14,20-tetraethylpentacyclo[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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol;hydrate is sourced from PubChem (CID 139199237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).