7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C44H36N8O8 — CID 155039342

IUPAC7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1/N=N/c1ccc(N(CCO)CCO)cc1)c64)C(=O)N(/N=N/c1ccc(N(CCO)CCO)cc1)C5=O
InChIInChI=1S/C44H36N8O8/c53-21-17-49(18-22-54)27-5-1-25(2-6-27)45-47-51-41(57)33-13-9-29-31-11-15-35-40-36(16-12-32(38(31)40)30-10-14-34(42(51)58)39(33)37(29)30)44(60)52(43(35)59)48-46-26-3-7-28(8-4-26)50(19-23-55)20-24-56/h1-16,53-56H,17-24H2/b47-45+,48-46+
InChIKeyOIADISHSTZNAEQ-MLGMXDONSA-N
MW804.82 g/mol
LogP5.91
Rot. Bonds14

About 7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 155039342) has the molecular formula C44H36N8O8 and a molecular weight of 804.82 g/mol. Its IUPAC name is 7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID155039342
Molecular FormulaC44H36N8O8
Molecular Weight804.82 g/mol
Exact Mass804.27
IUPAC Name7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1/N=N/c1ccc(N(CCO)CCO)cc1)c64)C(=O)N(/N=N/c1ccc(N(CCO)CCO)cc1)C5=O
InChIInChI=1S/C44H36N8O8/c53-21-17-49(18-22-54)27-5-1-25(2-6-27)45-47-51-41(57)33-13-9-29-31-11-15-35-40-36(16-12-32(38(31)40)30-10-14-34(42(51)58)39(33)37(29)30)44(60)52(43(35)59)48-46-26-3-7-28(8-4-26)50(19-23-55)20-24-56/h1-16,53-56H,17-24H2/b47-45+,48-46+
InChIKeyOIADISHSTZNAEQ-MLGMXDONSA-N
XLogP5.91
TPSA211.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.82
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 155039342) is 7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1/N=N/c1ccc(N(CCO)CCO)cc1)c64)C(=O)N(/N=N/c1ccc(N(CCO)CCO)cc1)C5=O.
What is the InChIKey of 7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is OIADISHSTZNAEQ-MLGMXDONSA-N. The full InChI is InChI=1S/C44H36N8O8/c53-21-17-49(18-22-54)27-5-1-25(2-6-27)45-47-51-41(57)33-13-9-29-31-11-15-35-40-36(16-12-32(38(31)40)30-10-14-34(42(51)58)39(33)37(29)30)44(60)52(43(35)59)48-46-26-3-7-28(8-4-26)50(19-23-55)20-24-56/h1-16,53-56H,17-24H2/b47-45+,48-46+.
What are the key properties of 7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 804.82 g/mol, XLogP of 5.91, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 155039342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).