39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione

C46H42N8O6 — CID 136722254

IUPAC39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione
SMILESO=C1COc2c3cccc2Cc2cc(/N=N/c4cccnc4)cc(c2O)Cc2cccc(c2OCC(=O)NCCCCN1)Cc1cc(N=Nc2cccnc2)cc(c1O)C3
InChIInChI=1S/C46H42N8O6/c55-41-27-59-45-29-7-3-8-30(45)18-34-22-40(54-52-38-12-6-14-48-26-38)24-36(44(34)58)20-32-10-4-9-31(46(32)60-28-42(56)50-16-2-1-15-49-41)19-35-23-39(21-33(17-29)43(35)57)53-51-37-11-5-13-47-25-37/h3-14,21-26,57-58H,1-2,15-20,27-28H2,(H,49,55)(H,50,56)/b53-51+,54-52?
InChIKeyHRZYUFFJCCWGJR-JFZKTPATSA-N
MW802.89 g/mol
LogP8.18
Rot. Bonds4

About 39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione

39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione (PubChem CID 136722254) has the molecular formula C46H42N8O6 and a molecular weight of 802.89 g/mol. Its IUPAC name is 39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione.

Molecular Properties

Compound Name39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione
PubChem CID136722254
Molecular FormulaC46H42N8O6
Molecular Weight802.89 g/mol
Exact Mass802.32
IUPAC Name39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione
SMILESO=C1COc2c3cccc2Cc2cc(/N=N/c4cccnc4)cc(c2O)Cc2cccc(c2OCC(=O)NCCCCN1)Cc1cc(N=Nc2cccnc2)cc(c1O)C3
InChIInChI=1S/C46H42N8O6/c55-41-27-59-45-29-7-3-8-30(45)18-34-22-40(54-52-38-12-6-14-48-26-38)24-36(44(34)58)20-32-10-4-9-31(46(32)60-28-42(56)50-16-2-1-15-49-41)19-35-23-39(21-33(17-29)43(35)57)53-51-37-11-5-13-47-25-37/h3-14,21-26,57-58H,1-2,15-20,27-28H2,(H,49,55)(H,50,56)/b53-51+,54-52?
InChIKeyHRZYUFFJCCWGJR-JFZKTPATSA-N
XLogP8.18
TPSA192.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.89
LogP ≤ 58.18
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 39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione?
The IUPAC name of 39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione (CID 136722254) is 39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione.
What is the SMILES notation for 39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione?
The canonical SMILES for 39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione is O=C1COc2c3cccc2Cc2cc(/N=N/c4cccnc4)cc(c2O)Cc2cccc(c2OCC(=O)NCCCCN1)Cc1cc(N=Nc2cccnc2)cc(c1O)C3.
What is the InChIKey of 39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione?
The InChIKey is HRZYUFFJCCWGJR-JFZKTPATSA-N. The full InChI is InChI=1S/C46H42N8O6/c55-41-27-59-45-29-7-3-8-30(45)18-34-22-40(54-52-38-12-6-14-48-26-38)24-36(44(34)58)20-32-10-4-9-31(46(32)60-28-42(56)50-16-2-1-15-49-41)19-35-23-39(21-33(17-29)43(35)57)53-51-37-11-5-13-47-25-37/h3-14,21-26,57-58H,1-2,15-20,27-28H2,(H,49,55)(H,50,56)/b53-51+,54-52?.
What are the key properties of 39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione?
39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione has a molecular weight of 802.89 g/mol, XLogP of 8.18, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 39,40-dihydroxy-9,35-bis(pyridin-3-yldiazenyl)-19,30-dioxa-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaene-21,28-dione is sourced from PubChem (CID 136722254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).