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

C51H51N3O13 — CID 139199238

IUPAC1-(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
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.Oc1ccc2ccccc2c1/N=N/c1ccccn1
InChIInChI=1S/C36H40O12.C15H11N3O/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;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;1-10,19H/b;18-17+/t13-,14?,15?,16-;
InChIKeyGDKJCUGRCKWOHZ-XNTUUUBLSA-N
MW913.98 g/mol
LogP10.99
Rot. Bonds6

About 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

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 (PubChem CID 139199238) has the molecular formula C51H51N3O13 and a molecular weight of 913.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID139199238
Molecular FormulaC51H51N3O13
Molecular Weight913.98 g/mol
Exact Mass913.34
IUPAC Name1-(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
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.Oc1ccc2ccccc2c1/N=N/c1ccccn1
InChIInChI=1S/C36H40O12.C15H11N3O/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;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;1-10,19H/b;18-17+/t13-,14?,15?,16-;
InChIKeyGDKJCUGRCKWOHZ-XNTUUUBLSA-N
XLogP10.99
TPSA300.60 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500913.98
LogP ≤ 510.99
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 139199238) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.Oc1ccc2ccccc2c1/N=N/c1ccccn1.
What is the InChIKey of 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?
The InChIKey is GDKJCUGRCKWOHZ-XNTUUUBLSA-N. The full InChI is InChI=1S/C36H40O12.C15H11N3O/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;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;1-10,19H/b;18-17+/t13-,14?,15?,16-;.
What are the key properties of 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?
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 has a molecular weight of 913.98 g/mol, XLogP of 10.99, 6 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139199238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).