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

C56H48N4O4 — CID 101005398

IUPAC26,28-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
SMILESCc1ccc(/N=N/c2ccc(COc3c4cccc3Cc3cccc(c3O)Cc3cccc(c3OCc3ccc(/N=N/c5ccc(C)cc5)cc3)Cc3cccc(c3O)C4)cc2)cc1
InChIInChI=1S/C56H48N4O4/c1-37-15-23-49(24-16-37)57-59-51-27-19-39(20-28-51)35-63-55-45-11-5-12-46(55)32-42-8-4-10-44(54(42)62)34-48-14-6-13-47(33-43-9-3-7-41(31-45)53(43)61)56(48)64-36-40-21-29-52(30-22-40)60-58-50-25-17-38(2)18-26-50/h3-30,61-62H,31-36H2,1-2H3/b59-57+,60-58+
InChIKeyIMXAOBUOFVKHPJ-YGZNCWGHSA-N
MW841.02 g/mol
LogP14.38
Rot. Bonds10

About 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

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 (PubChem CID 101005398) has the molecular formula C56H48N4O4 and a molecular weight of 841.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name26,28-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
PubChem CID101005398
Molecular FormulaC56H48N4O4
Molecular Weight841.02 g/mol
Exact Mass840.37
IUPAC Name26,28-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
SMILESCc1ccc(/N=N/c2ccc(COc3c4cccc3Cc3cccc(c3O)Cc3cccc(c3OCc3ccc(/N=N/c5ccc(C)cc5)cc3)Cc3cccc(c3O)C4)cc2)cc1
InChIInChI=1S/C56H48N4O4/c1-37-15-23-49(24-16-37)57-59-51-27-19-39(20-28-51)35-63-55-45-11-5-12-46(55)32-42-8-4-10-44(54(42)62)34-48-14-6-13-47(33-43-9-3-7-41(31-45)53(43)61)56(48)64-36-40-21-29-52(30-22-40)60-58-50-25-17-38(2)18-26-50/h3-30,61-62H,31-36H2,1-2H3/b59-57+,60-58+
InChIKeyIMXAOBUOFVKHPJ-YGZNCWGHSA-N
XLogP14.38
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 514.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5,11,17,23,29,35-hexatert-butyl-39,42-bis[(4-methylphenyl)methoxy]heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27,29,31(38),33(37),34-octadecaene-37,38,40,41-tetrol
CID 14958026
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
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
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(2-aminoethoxy)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 11733953
26,28-bis(2-chloroethoxy)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 86082596
(27-hydroxy-26,28-dipropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl) 4-methylbenzenesulfonate
CID 101449058
4-[(4-methylphenyl)diazenyl]phenol
CID 2827322
26,28-bis(4-chlorobutoxy)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 135163291
26,28-bis(prop-2-ynoxy)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 15796496
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
hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3(35),4,6,9(34),10,12,15(33),16,18,21,23,25(32),27,29-pentadecaene-31,32,33,34,35-pentol
CID 139180144

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(/N=N/c2ccc(COc3c4cccc3Cc3cccc(c3O)Cc3cccc(c3OCc3ccc(/N=N/c5ccc(C)cc5)cc3)Cc3cccc(c3O)C4)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is IMXAOBUOFVKHPJ-YGZNCWGHSA-N. The full InChI is InChI=1S/C56H48N4O4/c1-37-15-23-49(24-16-37)57-59-51-27-19-39(20-28-51)35-63-55-45-11-5-12-46(55)32-42-8-4-10-44(54(42)62)34-48-14-6-13-47(33-43-9-3-7-41(31-45)53(43)61)56(48)64-36-40-21-29-52(30-22-40)60-58-50-25-17-38(2)18-26-50/h3-30,61-62H,31-36H2,1-2H3/b59-57+,60-58+.
What are the key properties of 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?
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 has a molecular weight of 841.02 g/mol, XLogP of 14.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101005398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).