5,17-bis[(4-methoxyphenyl)diazenyl]-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

C48H44N4O6 — CID 136738709

IUPAC5,17-bis[(4-methoxyphenyl)diazenyl]-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/c3ccc(OC)cc3)cc(c1O)Cc1cc(CC=C)cc(c1O)Cc1cc(/N=N/c3ccc(OC)cc3)cc(c1O)C2
InChIInChI=1S/C48H44N4O6/c1-5-7-29-17-31-21-35-25-41(51-49-39-9-13-43(57-3)14-10-39)27-37(47(35)55)23-33-19-30(8-6-2)20-34(46(33)54)24-38-28-42(52-50-40-11-15-44(58-4)16-12-40)26-36(48(38)56)22-32(18-29)45(31)53/h5-6,9-20,25-28,53-56H,1-2,7-8,21-24H2,3-4H3/b51-49+,52-50+
InChIKeyLCQBYEHYMYNLRB-BILXIUEVSA-N
MW772.90 g/mol
LogP11.49
Rot. Bonds10

About 5,17-bis[(4-methoxyphenyl)diazenyl]-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[(4-methoxyphenyl)diazenyl]-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 136738709) has the molecular formula C48H44N4O6 and a molecular weight of 772.90 g/mol. Its IUPAC name is 5,17-bis[(4-methoxyphenyl)diazenyl]-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[(4-methoxyphenyl)diazenyl]-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 CID136738709
Molecular FormulaC48H44N4O6
Molecular Weight772.90 g/mol
Exact Mass772.33
IUPAC Name5,17-bis[(4-methoxyphenyl)diazenyl]-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/c3ccc(OC)cc3)cc(c1O)Cc1cc(CC=C)cc(c1O)Cc1cc(/N=N/c3ccc(OC)cc3)cc(c1O)C2
InChIInChI=1S/C48H44N4O6/c1-5-7-29-17-31-21-35-25-41(51-49-39-9-13-43(57-3)14-10-39)27-37(47(35)55)23-33-19-30(8-6-2)20-34(46(33)54)24-38-28-42(52-50-40-11-15-44(58-4)16-12-40)26-36(48(38)56)22-32(18-29)45(31)53/h5-6,9-20,25-28,53-56H,1-2,7-8,21-24H2,3-4H3/b51-49+,52-50+
InChIKeyLCQBYEHYMYNLRB-BILXIUEVSA-N
XLogP11.49
TPSA148.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 511.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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[(4-methoxyphenyl)diazenyl]-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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Related Compounds

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
5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)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 136693847
2-methoxy-6-prop-2-enylnaphthalene
CID 55253268
(4-but-3-enoxyphenyl)-(4-methoxyphenyl)diazene
CID 71359272
N-[(4-methoxyphenyl)methylideneamino]-1-(4-prop-2-enylphenyl)methanimine
CID 54465845
1,2-bis[(4-methoxyphenyl)methoxy]-4-prop-2-enylbenzene
CID 54397178
5-methoxy-2-prop-2-enylphenol
CID 6424515
4-(4-methoxyphenyl)-2-prop-2-enylphenol
CID 54757995
28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol
CID 136859237
1-[(E)-4-(4-methoxyphenyl)but-3-enyl]-3-methyl-5-prop-2-enylbenzene
CID 121335055
2-bromo-4-[(4-methoxyphenyl)diazenyl]phenol
CID 137315131
fluoro hydrogen sulfate;1-methoxy-3-prop-2-enylbenzene
CID 175557929

Frequently Asked Questions

What is the IUPAC name of 5,17-bis[(4-methoxyphenyl)diazenyl]-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[(4-methoxyphenyl)diazenyl]-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 136738709) is 5,17-bis[(4-methoxyphenyl)diazenyl]-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[(4-methoxyphenyl)diazenyl]-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[(4-methoxyphenyl)diazenyl]-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/c3ccc(OC)cc3)cc(c1O)Cc1cc(CC=C)cc(c1O)Cc1cc(/N=N/c3ccc(OC)cc3)cc(c1O)C2.
What is the InChIKey of 5,17-bis[(4-methoxyphenyl)diazenyl]-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 LCQBYEHYMYNLRB-BILXIUEVSA-N. The full InChI is InChI=1S/C48H44N4O6/c1-5-7-29-17-31-21-35-25-41(51-49-39-9-13-43(57-3)14-10-39)27-37(47(35)55)23-33-19-30(8-6-2)20-34(46(33)54)24-38-28-42(52-50-40-11-15-44(58-4)16-12-40)26-36(48(38)56)22-32(18-29)45(31)53/h5-6,9-20,25-28,53-56H,1-2,7-8,21-24H2,3-4H3/b51-49+,52-50+.
What are the key properties of 5,17-bis[(4-methoxyphenyl)diazenyl]-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[(4-methoxyphenyl)diazenyl]-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 772.90 g/mol, XLogP of 11.49, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis[(4-methoxyphenyl)diazenyl]-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 136738709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).