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

C84H104N8O4 — CID 136679492

IUPAC5,11,17,23-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
SMILESCCCCCCCCc1ccc(/N=N/c2cc3c(O)c(c2)Cc2cc(/N=N/c4ccc(CCCCCCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCCCCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCCCCCC)cc4)cc(c2O)C3)cc1
InChIInChI=1S/C84H104N8O4/c1-5-9-13-17-21-25-29-61-33-41-73(42-34-61)85-89-77-53-65-49-67-55-78(90-86-74-43-35-62(36-44-74)30-26-22-18-14-10-6-2)57-69(82(67)94)51-71-59-80(92-88-76-47-39-64(40-48-76)32-28-24-20-16-12-8-4)60-72(84(71)96)52-70-58-79(56-68(83(70)95)50-66(54-77)81(65)93)91-87-75-45-37-63(38-46-75)31-27-23-19-15-11-7-3/h33-48,53-60,93-96H,5-32,49-52H2,1-4H3/b89-85+,90-86+,91-87+,92-88+
InChIKeyCSOZCDQCAXYTQX-SFZAYYPASA-N
MW1289.81 g/mol
LogP26.46
Rot. Bonds36

About 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

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 (PubChem CID 136679492) has the molecular formula C84H104N8O4 and a molecular weight of 1289.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,11,17,23-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
PubChem CID136679492
Molecular FormulaC84H104N8O4
Molecular Weight1289.81 g/mol
Exact Mass1288.82
IUPAC Name5,11,17,23-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
SMILESCCCCCCCCc1ccc(/N=N/c2cc3c(O)c(c2)Cc2cc(/N=N/c4ccc(CCCCCCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCCCCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCCCCCC)cc4)cc(c2O)C3)cc1
InChIInChI=1S/C84H104N8O4/c1-5-9-13-17-21-25-29-61-33-41-73(42-34-61)85-89-77-53-65-49-67-55-78(90-86-74-43-35-62(36-44-74)30-26-22-18-14-10-6-2)57-69(82(67)94)51-71-59-80(92-88-76-47-39-64(40-48-76)32-28-24-20-16-12-8-4)60-72(84(71)96)52-70-58-79(56-68(83(70)95)50-66(54-77)81(65)93)91-87-75-45-37-63(38-46-75)31-27-23-19-15-11-7-3/h33-48,53-60,93-96H,5-32,49-52H2,1-4H3/b89-85+,90-86+,91-87+,92-88+
InChIKeyCSOZCDQCAXYTQX-SFZAYYPASA-N
XLogP26.46
TPSA179.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.81
LogP ≤ 526.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 136679491
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4-[(4-hexylphenyl)diazenyl]-2-[2-[[5-[(4-hexylphenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]ethyliminomethyl]phenol
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[4-[(4-icosylphenyl)diazenyl]phenyl] 4-pentylbenzoate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCc1ccc(/N=N/c2cc3c(O)c(c2)Cc2cc(/N=N/c4ccc(CCCCCCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCCCCCC)cc4)cc(c2O)Cc2cc(/N=N/c4ccc(CCCCCCCC)cc4)cc(c2O)C3)cc1.
What is the InChIKey of 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?
The InChIKey is CSOZCDQCAXYTQX-SFZAYYPASA-N. The full InChI is InChI=1S/C84H104N8O4/c1-5-9-13-17-21-25-29-61-33-41-73(42-34-61)85-89-77-53-65-49-67-55-78(90-86-74-43-35-62(36-44-74)30-26-22-18-14-10-6-2)57-69(82(67)94)51-71-59-80(92-88-76-47-39-64(40-48-76)32-28-24-20-16-12-8-4)60-72(84(71)96)52-70-58-79(56-68(83(70)95)50-66(54-77)81(65)93)91-87-75-45-37-63(38-46-75)31-27-23-19-15-11-7-3/h33-48,53-60,93-96H,5-32,49-52H2,1-4H3/b89-85+,90-86+,91-87+,92-88+.
What are the key properties of 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?
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 has a molecular weight of 1289.81 g/mol, XLogP of 26.46, 36 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-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 is sourced from PubChem (CID 136679492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).