tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol

C71H78N6O17 — CID 139199234

IUPACtris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol
SMILESCC(C)O.CC(C)O.CC(C)O.CC1c2cc(c(O)c(O)c2O)[C@H](C)c2cc(c(O)c(O)c2O)C(C)c2cc(c(O)c(O)c2O)[C@@H](C)c2cc1c(O)c(O)c2O.Oc1ccc2ccccc2c1/N=N/c1ccccn1.Oc1ccc2ccccc2c1/N=N/c1ccccn1
InChIInChI=1S/C32H32O12.2C15H11N3O.3C3H8O/c1-9-13-5-15(23(35)29(41)21(13)33)10(2)17-7-19(27(39)31(43)25(17)37)12(4)20-8-18(26(38)32(44)28(20)40)11(3)16-6-14(9)22(34)30(42)24(16)36;2*19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14;3*1-3(2)4/h5-12,33-44H,1-4H3;2*1-10,19H;3*3-4H,1-2H3/b;2*18-17+;;;/t9-,10?,11?,12-;;;;;
InChIKeyWISVJWPXIFGIGA-CWVXQHQZSA-N
MW1287.43 g/mol
LogP14.95
Rot. Bonds4

About tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol

tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol (PubChem CID 139199234) has the molecular formula C71H78N6O17 and a molecular weight of 1287.43 g/mol. Its IUPAC name is tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol.

Molecular Properties

Compound Nametris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol
PubChem CID139199234
Molecular FormulaC71H78N6O17
Molecular Weight1287.43 g/mol
Exact Mass1286.54
IUPAC Nametris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol
SMILESCC(C)O.CC(C)O.CC(C)O.CC1c2cc(c(O)c(O)c2O)[C@H](C)c2cc(c(O)c(O)c2O)C(C)c2cc(c(O)c(O)c2O)[C@@H](C)c2cc1c(O)c(O)c2O.Oc1ccc2ccccc2c1/N=N/c1ccccn1.Oc1ccc2ccccc2c1/N=N/c1ccccn1
InChIInChI=1S/C32H32O12.2C15H11N3O.3C3H8O/c1-9-13-5-15(23(35)29(41)21(13)33)10(2)17-7-19(27(39)31(43)25(17)37)12(4)20-8-18(26(38)32(44)28(20)40)11(3)16-6-14(9)22(34)30(42)24(16)36;2*19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14;3*1-3(2)4/h5-12,33-44H,1-4H3;2*1-10,19H;3*3-4H,1-2H3/b;2*18-17+;;;/t9-,10?,11?,12-;;;;;
InChIKeyWISVJWPXIFGIGA-CWVXQHQZSA-N
XLogP14.95
TPSA419.13 Ų
H-Bond Donors17
H-Bond Acceptors23
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.43
LogP ≤ 514.95
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1023

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 tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol?
The IUPAC name of tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol (CID 139199234) is tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol.
What is the SMILES notation for tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol?
The canonical SMILES for tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol is CC(C)O.CC(C)O.CC(C)O.CC1c2cc(c(O)c(O)c2O)[C@H](C)c2cc(c(O)c(O)c2O)C(C)c2cc(c(O)c(O)c2O)[C@@H](C)c2cc1c(O)c(O)c2O.Oc1ccc2ccccc2c1/N=N/c1ccccn1.Oc1ccc2ccccc2c1/N=N/c1ccccn1.
What is the InChIKey of tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol?
The InChIKey is WISVJWPXIFGIGA-CWVXQHQZSA-N. The full InChI is InChI=1S/C32H32O12.2C15H11N3O.3C3H8O/c1-9-13-5-15(23(35)29(41)21(13)33)10(2)17-7-19(27(39)31(43)25(17)37)12(4)20-8-18(26(38)32(44)28(20)40)11(3)16-6-14(9)22(34)30(42)24(16)36;2*19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14;3*1-3(2)4/h5-12,33-44H,1-4H3;2*1-10,19H;3*3-4H,1-2H3/b;2*18-17+;;;/t9-,10?,11?,12-;;;;;.
What are the key properties of tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol?
tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol has a molecular weight of 1287.43 g/mol, XLogP of 14.95, 4 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tris(propan-2-ol);bis(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);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-4,5,6,10,11,12,16,17,18,22,23,24-dodecol is sourced from PubChem (CID 139199234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).