11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol

C46H42N6O8 — CID 135490986

IUPAC11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
SMILESCCCOc1c2cccc1Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)C2
InChIInChI=1S/C46H42N6O8/c1-3-19-59-45-29-7-5-8-30(45)22-34-26-40(50-48-38-13-17-42(18-14-38)52(57)58)28-36(44(34)54)24-32-10-6-9-31(46(32)60-20-4-2)23-35-27-39(25-33(21-29)43(35)53)49-47-37-11-15-41(16-12-37)51(55)56/h5-18,25-28,53-54H,3-4,19-24H2,1-2H3/b49-47+,50-48+
InChIKeyYRJMCTFCOQBZEV-RYZURTRPSA-N
MW806.88 g/mol
LogP12.00
Rot. Bonds12

About 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol

11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol (PubChem CID 135490986) has the molecular formula C46H42N6O8 and a molecular weight of 806.88 g/mol. Its IUPAC name is 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol.

Molecular Properties

Compound Name11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
PubChem CID135490986
Molecular FormulaC46H42N6O8
Molecular Weight806.88 g/mol
Exact Mass806.31
IUPAC Name11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
SMILESCCCOc1c2cccc1Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)C2
InChIInChI=1S/C46H42N6O8/c1-3-19-59-45-29-7-5-8-30(45)22-34-26-40(50-48-38-13-17-42(18-14-38)52(57)58)28-36(44(34)54)24-32-10-6-9-31(46(32)60-20-4-2)23-35-27-39(25-33(21-29)43(35)53)49-47-37-11-15-41(16-12-37)51(55)56/h5-18,25-28,53-54H,3-4,19-24H2,1-2H3/b49-47+,50-48+
InChIKeyYRJMCTFCOQBZEV-RYZURTRPSA-N
XLogP12.00
TPSA194.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.88
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol with MolForge

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Related Compounds

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
11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 135964519
23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)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-dodecaen-25-ol
CID 177443639
5,11,17,23,29-pentakis[(4-nitrophenyl)diazenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 177492854
23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)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-dodecaen-25-ol
CID 136776306
5,11-dibromo-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 11828505
ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
CID 5252540
25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 10532005
26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[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-25,27-diol
CID 10556943
19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
CID 177442985
17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde
CID 15444483
5,17-ditert-butyl-26,28-didecoxy-11,23-dinitropentacyclo[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-25,27-diol
CID 10819577

Frequently Asked Questions

What is the IUPAC name of 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
The IUPAC name of 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol (CID 135490986) is 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol.
What is the SMILES notation for 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
The canonical SMILES for 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol is CCCOc1c2cccc1Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3)cc(c1O)C2.
What is the InChIKey of 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
The InChIKey is YRJMCTFCOQBZEV-RYZURTRPSA-N. The full InChI is InChI=1S/C46H42N6O8/c1-3-19-59-45-29-7-5-8-30(45)22-34-26-40(50-48-38-13-17-42(18-14-38)52(57)58)28-36(44(34)54)24-32-10-6-9-31(46(32)60-20-4-2)23-35-27-39(25-33(21-29)43(35)53)49-47-37-11-15-41(16-12-37)51(55)56/h5-18,25-28,53-54H,3-4,19-24H2,1-2H3/b49-47+,50-48+.
What are the key properties of 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol has a molecular weight of 806.88 g/mol, XLogP of 12.00, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol is sourced from PubChem (CID 135490986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).