23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol

C60H52N6O4 — CID 136776305

IUPAC23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
SMILESCc1cccc(/N=N/c2c(/N=N/c3cc4c(O)c(c3)Cc3cccc(c3OCc3ccccc3)Cc3cccc(c3OCc3ccccc3)Cc3cccc(c3OCc3ccccc3)C4)n[nH]c2C)c1
InChIInChI=1S/C60H52N6O4/c1-40-16-12-29-53(30-40)62-64-55-41(2)61-65-60(55)66-63-54-35-51-33-49-27-14-25-47(58(49)69-38-43-19-8-4-9-20-43)31-45-23-13-24-46(57(45)68-37-42-17-6-3-7-18-42)32-48-26-15-28-50(34-52(36-54)56(51)67)59(48)70-39-44-21-10-5-11-22-44/h3-30,35-36,67H,31-34,37-39H2,1-2H3,(H,61,65)/b64-62+,66-63+
InChIKeyJXKDXLRHLTUCHB-DKLDNGAFSA-N
MW921.11 g/mol
LogP14.98
Rot. Bonds13

About 23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol

23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol (PubChem CID 136776305) has the molecular formula C60H52N6O4 and a molecular weight of 921.11 g/mol. Its IUPAC name is 23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol.

Molecular Properties

Compound Name23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
PubChem CID136776305
Molecular FormulaC60H52N6O4
Molecular Weight921.11 g/mol
Exact Mass920.41
IUPAC Name23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
SMILESCc1cccc(/N=N/c2c(/N=N/c3cc4c(O)c(c3)Cc3cccc(c3OCc3ccccc3)Cc3cccc(c3OCc3ccccc3)Cc3cccc(c3OCc3ccccc3)C4)n[nH]c2C)c1
InChIInChI=1S/C60H52N6O4/c1-40-16-12-29-53(30-40)62-64-55-41(2)61-65-60(55)66-63-54-35-51-33-49-27-14-25-47(58(49)69-38-43-19-8-4-9-20-43)31-45-23-13-24-46(57(45)68-37-42-17-6-3-7-18-42)32-48-26-15-28-50(34-52(36-54)56(51)67)59(48)70-39-44-21-10-5-11-22-44/h3-30,35-36,67H,31-34,37-39H2,1-2H3,(H,61,65)/b64-62+,66-63+
InChIKeyJXKDXLRHLTUCHB-DKLDNGAFSA-N
XLogP14.98
TPSA126.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.11
LogP ≤ 514.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol with MolForge

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Related Compounds

23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
CID 136776306
26,28-bis[[4-[(4-methylphenyl)diazenyl]phenyl]methoxy]pentacyclo[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-25,27-diol
CID 101005398
23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
CID 177443639
26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 101239507
5,11,17,23-tetratert-butyl-27,28-bis(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol
CID 11388780
cesium 5,11,17,23,29,35,41-heptakis(phenylmethoxy)octacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3,5,7(49),9,11,13(48),15,17,19(47),21,23,25(46),27(45),28,30,33(44),34,36,39(43),40-henicosaene-43,44,45,46,47,48,49-heptol
CID 71610242
5,13,19,27-tetratert-butyl-30,32-bis(phenylmethoxy)pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaene-29,31-diol
CID 10771984
5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaene-29,30-diol
CID 10605702
15,25,33,35-tetrakis(phenylmethoxy)-4,11-diazahexacyclo[12.11.7.13,24.112,16.118,22.127,31]hexatriaconta-1,3(34),12(36),13,15,18,20,22(35),24,27(33),28,30-dodecaene-5,10-dione
CID 10819628
11,23-diamino-5,17-ditert-butyl-26,28-bis(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 101407138
dimethyl-phenyl-[11,17,23-tris[dimethyl(phenyl)silyl]-25,26,27,28-tetrakis(phenylmethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]silane
CID 102517614
49,50,51-tris(phenylmethoxy)-25,28,31,34,37,40-hexaoxaheptacyclo[21.18.7.17,11.113,17.143,47.05,41.019,24]henpentaconta-1(41),2,4,7(51),8,10,13,15,17(50),19,21,23,43(49),44,46-pentadecaene
CID 10898374

Frequently Asked Questions

What is the IUPAC name of 23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?
The IUPAC name of 23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol (CID 136776305) is 23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol.
What is the SMILES notation for 23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?
The canonical SMILES for 23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol is Cc1cccc(/N=N/c2c(/N=N/c3cc4c(O)c(c3)Cc3cccc(c3OCc3ccccc3)Cc3cccc(c3OCc3ccccc3)Cc3cccc(c3OCc3ccccc3)C4)n[nH]c2C)c1.
What is the InChIKey of 23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?
The InChIKey is JXKDXLRHLTUCHB-DKLDNGAFSA-N. The full InChI is InChI=1S/C60H52N6O4/c1-40-16-12-29-53(30-40)62-64-55-41(2)61-65-60(55)66-63-54-35-51-33-49-27-14-25-47(58(49)69-38-43-19-8-4-9-20-43)31-45-23-13-24-46(57(45)68-37-42-17-6-3-7-18-42)32-48-26-15-28-50(34-52(36-54)56(51)67)59(48)70-39-44-21-10-5-11-22-44/h3-30,35-36,67H,31-34,37-39H2,1-2H3,(H,61,65)/b64-62+,66-63+.
What are the key properties of 23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol?
23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol has a molecular weight of 921.11 g/mol, XLogP of 14.98, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[[5-methyl-4-[(3-methylphenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol is sourced from PubChem (CID 136776305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).