ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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)

C117H121N9O31 — CID 139199233

About ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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)

ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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 139199233) has the molecular formula C117H121N9O31 and a molecular weight of 2149.29 g/mol. Its IUPAC name is ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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 Name: ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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: 139199233
• Molecular Formula: C117H121N9O31
• Molecular Weight: 2149.29 g/mol
• Exact Mass: 2147.82
• IUPAC Name: ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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)
• SMILES: 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.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.CCO.CCO.CCO.CCO.Oc1ccc2ccccc2c1/N=N/c1ccccn1.Oc1ccc2ccccc2c1/N=N/c1ccccn1.Oc1ccc2ccccc2c1/N=N/c1ccccn1
• InChI: InChI=1S/2C32H32O12.3C15H11N3O.4C2H6O/c2*1-9-13-5-15(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;3*19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14;4*1-2-3/h2*5-12,33-44H,1-4H3;3*1-10,19H;4*3H,2H2,1H3/b;;3*18-17+;;;;/t9-,10?,11?,12+;9-,10?,11?,12-
• InChIKey: BCTSMFJUWPMQDC-JFBYZDLKSA-N
• XLogP: 23.21
• TPSA: 739.96 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 40
• Rotatable Bonds: 6
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2149.29
LogP ≤ 5	23.21
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	40

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'}

Frequently Asked Questions

What is the IUPAC name of ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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 ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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 139199233) is ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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 ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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 ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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 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.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.CCO.CCO.CCO.CCO.Oc1ccc2ccccc2c1/N=N/c1ccccn1.Oc1ccc2ccccc2c1/N=N/c1ccccn1.Oc1ccc2ccccc2c1/N=N/c1ccccn1.

What is the InChIKey of ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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 BCTSMFJUWPMQDC-JFBYZDLKSA-N. The full InChI is InChI=1S/2C32H32O12.3C15H11N3O.4C2H6O/c2*1-9-13-5-15(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;3*19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14;4*1-2-3/h2*5-12,33-44H,1-4H3;3*1-10,19H;4*3H,2H2,1H3/b;;3*18-17+;;;;/t9-,10?,11?,12+;9-,10?,11?,12-;;;;;;;.

What are the key properties of ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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)?

ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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 2149.29 g/mol, XLogP of 23.21, 6 rotatable bonds, 31 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;tris(1-(pyridin-2-yldiazenyl)naphthalen-2-ol);bis(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 139199233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).