5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol

C68H72N8O4 — CID 136679491

IUPAC5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol
SMILESCCCCc1ccc(/N=N/c2cc3c(O)c(c2)Cc2cc(/N=N/c4ccc(CCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCC)cc4)cc(c2O)C3)cc1
InChIInChI=1S/C68H72N8O4/c1-5-9-13-45-17-25-57(26-18-45)69-73-61-37-49-33-51-39-62(74-70-58-27-19-46(20-28-58)14-10-6-2)41-53(66(51)78)35-55-43-64(76-72-60-31-23-48(24-32-60)16-12-8-4)44-56(68(55)80)36-54-42-63(40-52(67(54)79)34-50(38-61)65(49)77)75-71-59-29-21-47(22-30-59)15-11-7-3/h17-32,37-44,77-80H,5-16,33-36H2,1-4H3/b73-69+,74-70+,75-71+,76-72+
InChIKeySUWWSNUBJRSHPF-UXAFLOCKSA-N
MW1065.38 g/mol
LogP20.22
Rot. Bonds20

About 5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol

5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol (PubChem CID 136679491) has the molecular formula C68H72N8O4 and a molecular weight of 1065.38 g/mol. Its IUPAC name is 5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol.

Molecular Properties

Compound Name5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol
PubChem CID136679491
Molecular FormulaC68H72N8O4
Molecular Weight1065.38 g/mol
Exact Mass1064.57
IUPAC Name5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol
SMILESCCCCc1ccc(/N=N/c2cc3c(O)c(c2)Cc2cc(/N=N/c4ccc(CCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCC)cc4)cc(c2O)C3)cc1
InChIInChI=1S/C68H72N8O4/c1-5-9-13-45-17-25-57(26-18-45)69-73-61-37-49-33-51-39-62(74-70-58-27-19-46(20-28-58)14-10-6-2)41-53(66(51)78)35-55-43-64(76-72-60-31-23-48(24-32-60)16-12-8-4)44-56(68(55)80)36-54-42-63(40-52(67(54)79)34-50(38-61)65(49)77)75-71-59-29-21-47(22-30-59)15-11-7-3/h17-32,37-44,77-80H,5-16,33-36H2,1-4H3/b73-69+,74-70+,75-71+,76-72+
InChIKeySUWWSNUBJRSHPF-UXAFLOCKSA-N
XLogP20.22
TPSA179.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.38
LogP ≤ 520.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol with MolForge

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Related Compounds

5,11,17,23-tetrakis[(4-octylphenyl)diazenyl]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-25,26,27,28-tetrol
CID 136679492
bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene
CID 100995300
bis(4-decylphenyl)diazene
CID 71359462
4-[(4-dodecylphenyl)diazenyl]phenol
CID 135625479
5,11,17,23-tetraheptylpentacyclo[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-25,26,27,28-tetrol
CID 162031476
1-[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]phenyl]propan-2-one
CID 159970990
4-[(4-butylphenyl)diazenyl]-N-methylaniline
CID 129106039
5-[(4-butylphenyl)diazenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 139070161
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
4-[(4-dodecylphenyl)diazenyl]aniline
CID 142720328
3-[4-[(4-decylphenyl)diazenyl]phenyl]propane-1-thiol
CID 101009194
(4-fluorophenyl)-(4-octylphenyl)diazene
CID 172555601

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol?
The IUPAC name of 5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol (CID 136679491) is 5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol.
What is the SMILES notation for 5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol?
The canonical SMILES for 5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol is CCCCc1ccc(/N=N/c2cc3c(O)c(c2)Cc2cc(/N=N/c4ccc(CCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCC)cc4)cc(c2O)C3)cc1.
What is the InChIKey of 5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol?
The InChIKey is SUWWSNUBJRSHPF-UXAFLOCKSA-N. The full InChI is InChI=1S/C68H72N8O4/c1-5-9-13-45-17-25-57(26-18-45)69-73-61-37-49-33-51-39-62(74-70-58-27-19-46(20-28-58)14-10-6-2)41-53(66(51)78)35-55-43-64(76-72-60-31-23-48(24-32-60)16-12-8-4)44-56(68(55)80)36-54-42-63(40-52(67(54)79)34-50(38-61)65(49)77)75-71-59-29-21-47(22-30-59)15-11-7-3/h17-32,37-44,77-80H,5-16,33-36H2,1-4H3/b73-69+,74-70+,75-71+,76-72+.
What are the key properties of 5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol?
5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol has a molecular weight of 1065.38 g/mol, XLogP of 20.22, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetrakis[(4-butylphenyl)diazenyl]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-25,26,27,28-tetrol is sourced from PubChem (CID 136679491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).