1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine

C40H38N6O6 — CID 102505998

IUPAC1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine
SMILESNc1ccc2ccccc2c1/N=N/c1ccc2c(c1)OCCOCCOc1cc(/N=N/c3c(N)ccc4ccccc34)ccc1OCCOCCO2
InChIInChI=1S/C40H38N6O6/c41-33-13-9-27-5-1-3-7-31(27)39(33)45-43-29-11-15-35-37(25-29)51-23-19-48-20-24-52-38-26-30(12-16-36(38)50-22-18-47-17-21-49-35)44-46-40-32-8-4-2-6-28(32)10-14-34(40)42/h1-16,25-26H,17-24,41-42H2/b45-43+,46-44+
InChIKeyBXWYGXAPMLHOKT-MWOVFPFUSA-N
MW698.78 g/mol
LogP9.25
Rot. Bonds4

About 1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine

1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine (PubChem CID 102505998) has the molecular formula C40H38N6O6 and a molecular weight of 698.78 g/mol. Its IUPAC name is 1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine.

Molecular Properties

Compound Name1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine
PubChem CID102505998
Molecular FormulaC40H38N6O6
Molecular Weight698.78 g/mol
Exact Mass698.29
IUPAC Name1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine
SMILESNc1ccc2ccccc2c1/N=N/c1ccc2c(c1)OCCOCCOc1cc(/N=N/c3c(N)ccc4ccccc34)ccc1OCCOCCO2
InChIInChI=1S/C40H38N6O6/c41-33-13-9-27-5-1-3-7-31(27)39(33)45-43-29-11-15-35-37(25-29)51-23-19-48-20-24-52-38-26-30(12-16-36(38)50-22-18-47-17-21-49-35)44-46-40-32-8-4-2-6-28(32)10-14-34(40)42/h1-16,25-26H,17-24,41-42H2/b45-43+,46-44+
InChIKeyBXWYGXAPMLHOKT-MWOVFPFUSA-N
XLogP9.25
TPSA156.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine with MolForge

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Related Compounds

12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
4-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yldiazenyl)phenol
CID 135528685
7-[(2-aminonaphthalen-1-yl)diazenyl]-N-(methylideneamino)dibenzofuran-3-amine
CID 134332917
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
CID 2724828
1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-19-yldiazenyl)naphthalen-2-ol
CID 177464386
cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate
CID 162739982
1-[(4-indol-1-ylphenyl)diazenyl]naphthalen-2-amine
CID 123928182
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932

Frequently Asked Questions

What is the IUPAC name of 1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine?
The IUPAC name of 1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine (CID 102505998) is 1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine.
What is the SMILES notation for 1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine?
The canonical SMILES for 1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine is Nc1ccc2ccccc2c1/N=N/c1ccc2c(c1)OCCOCCOc1cc(/N=N/c3c(N)ccc4ccccc34)ccc1OCCOCCO2.
What is the InChIKey of 1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine?
The InChIKey is BXWYGXAPMLHOKT-MWOVFPFUSA-N. The full InChI is InChI=1S/C40H38N6O6/c41-33-13-9-27-5-1-3-7-31(27)39(33)45-43-29-11-15-35-37(25-29)51-23-19-48-20-24-52-38-26-30(12-16-36(38)50-22-18-47-17-21-49-35)44-46-40-32-8-4-2-6-28(32)10-14-34(40)42/h1-16,25-26H,17-24,41-42H2/b45-43+,46-44+.
What are the key properties of 1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine?
1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine has a molecular weight of 698.78 g/mol, XLogP of 9.25, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[25-[(2-aminonaphthalen-1-yl)diazenyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]diazenyl]naphthalen-2-amine is sourced from PubChem (CID 102505998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).