5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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

C46H40N4O4 — CID 136738712

IUPAC5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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
SMILESC=CCc1cc2c(O)c(c1)Cc1cc(/N=N/c3ccccc3)cc(c1O)Cc1cc(CC=C)cc(c1O)Cc1cc(/N=N/c3ccccc3)cc(c1O)C2
InChIInChI=1S/C46H40N4O4/c1-3-11-29-17-31-21-35-25-41(49-47-39-13-7-5-8-14-39)27-37(45(35)53)23-33-19-30(12-4-2)20-34(44(33)52)24-38-28-42(50-48-40-15-9-6-10-16-40)26-36(46(38)54)22-32(18-29)43(31)51/h3-10,13-20,25-28,51-54H,1-2,11-12,21-24H2/b49-47+,50-48+
InChIKeyHIFIQUDMHLJLJR-RYZURTRPSA-N
MW712.85 g/mol
LogP11.47
Rot. Bonds8

About 5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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

5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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 136738712) has the molecular formula C46H40N4O4 and a molecular weight of 712.85 g/mol. Its IUPAC name is 5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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 Name5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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 CID136738712
Molecular FormulaC46H40N4O4
Molecular Weight712.85 g/mol
Exact Mass712.30
IUPAC Name5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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
SMILESC=CCc1cc2c(O)c(c1)Cc1cc(/N=N/c3ccccc3)cc(c1O)Cc1cc(CC=C)cc(c1O)Cc1cc(/N=N/c3ccccc3)cc(c1O)C2
InChIInChI=1S/C46H40N4O4/c1-3-11-29-17-31-21-35-25-41(49-47-39-13-7-5-8-14-39)27-37(45(35)53)23-33-19-30(12-4-2)20-34(44(33)52)24-38-28-42(50-48-40-15-9-6-10-16-40)26-36(46(38)54)22-32(18-29)43(31)51/h3-10,13-20,25-28,51-54H,1-2,11-12,21-24H2/b49-47+,50-48+
InChIKeyHIFIQUDMHLJLJR-RYZURTRPSA-N
XLogP11.47
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 511.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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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Frequently Asked Questions

What is the IUPAC name of 5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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 5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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 136738712) is 5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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 5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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 5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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 C=CCc1cc2c(O)c(c1)Cc1cc(/N=N/c3ccccc3)cc(c1O)Cc1cc(CC=C)cc(c1O)Cc1cc(/N=N/c3ccccc3)cc(c1O)C2.
What is the InChIKey of 5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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 HIFIQUDMHLJLJR-RYZURTRPSA-N. The full InChI is InChI=1S/C46H40N4O4/c1-3-11-29-17-31-21-35-25-41(49-47-39-13-7-5-8-14-39)27-37(45(35)53)23-33-19-30(12-4-2)20-34(44(33)52)24-38-28-42(50-48-40-15-9-6-10-16-40)26-36(46(38)54)22-32(18-29)43(31)51/h3-10,13-20,25-28,51-54H,1-2,11-12,21-24H2/b49-47+,50-48+.
What are the key properties of 5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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?
5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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 712.85 g/mol, XLogP of 11.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis(phenyldiazenyl)-11,23-bis(prop-2-enyl)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 136738712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).