[6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate

C61H32N24O22S4 — CID 88636750

IUPAC[6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate
SMILESCC1(C)CC2(CC(C)(C)c3cc(OS(=O)(=O)C4=C(N=[N+]=[N-])C(=O)C(=O)c5cccc(N=[N+]=[N-])c54)c(OS(=O)(=O)C4=C(N=[N+]=[N-])C(=O)C(=O)c5cccc(N=[N+]=[N-])c54)cc3O2)Oc2cc(OS(=O)(=O)C3=C(N=[N+]=[N-])C(=O)C(=O)c4cccc(N=[N+]=[N-])c43)c(OS(=O)(=O)C3=C(N=[N+]=[N-])C(=O)C(=O)c4cccc(N=[N+]=[N-])c43)cc21
InChIInChI=1S/C61H32N24O22S4/c1-59(2)21-61(102-33-19-37(106-110(98,99)57-41-25(11-7-15-31(41)72-80-64)49(88)53(92)45(57)76-84-68)35(17-27(33)59)104-108(94,95)55-39-23(9-5-13-29(39)70-78-62)47(86)51(90)43(55)74-82-66)22-60(3,4)28-18-36(105-109(96,97)56-40-24(10-6-14-30(40)71-79-63)48(87)52(91)44(56)75-83-67)38(20-34(28)103-61)107-111(100,101)58-42-26(12-8-16-32(42)73-81-65)50(89)54(93)46(58)77-85-69/h5-20H,21-22H2,1-4H3
InChIKeyHHTZAUOXTNGHQH-UHFFFAOYSA-N
MW1581.34 g/mol
LogP13.58
Rot. Bonds20

About [6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate

[6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate (PubChem CID 88636750) has the molecular formula C61H32N24O22S4 and a molecular weight of 1581.34 g/mol. Its IUPAC name is [6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate.

Molecular Properties

Compound Name[6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate
PubChem CID88636750
Molecular FormulaC61H32N24O22S4
Molecular Weight1581.34 g/mol
Exact Mass1580.10
IUPAC Name[6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate
SMILESCC1(C)CC2(CC(C)(C)c3cc(OS(=O)(=O)C4=C(N=[N+]=[N-])C(=O)C(=O)c5cccc(N=[N+]=[N-])c54)c(OS(=O)(=O)C4=C(N=[N+]=[N-])C(=O)C(=O)c5cccc(N=[N+]=[N-])c54)cc3O2)Oc2cc(OS(=O)(=O)C3=C(N=[N+]=[N-])C(=O)C(=O)c4cccc(N=[N+]=[N-])c43)c(OS(=O)(=O)C3=C(N=[N+]=[N-])C(=O)C(=O)c4cccc(N=[N+]=[N-])c43)cc21
InChIInChI=1S/C61H32N24O22S4/c1-59(2)21-61(102-33-19-37(106-110(98,99)57-41-25(11-7-15-31(41)72-80-64)49(88)53(92)45(57)76-84-68)35(17-27(33)59)104-108(94,95)55-39-23(9-5-13-29(39)70-78-62)47(86)51(90)43(55)74-82-66)22-60(3,4)28-18-36(105-109(96,97)56-40-24(10-6-14-30(40)71-79-63)48(87)52(91)44(56)75-83-67)38(20-34(28)103-61)107-111(100,101)58-42-26(12-8-16-32(42)73-81-65)50(89)54(93)46(58)77-85-69/h5-20H,21-22H2,1-4H3
InChIKeyHHTZAUOXTNGHQH-UHFFFAOYSA-N
XLogP13.58
TPSA718.58 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.34
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate?
The IUPAC name of [6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate (CID 88636750) is [6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate.
What is the SMILES notation for [6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate?
The canonical SMILES for [6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate is CC1(C)CC2(CC(C)(C)c3cc(OS(=O)(=O)C4=C(N=[N+]=[N-])C(=O)C(=O)c5cccc(N=[N+]=[N-])c54)c(OS(=O)(=O)C4=C(N=[N+]=[N-])C(=O)C(=O)c5cccc(N=[N+]=[N-])c54)cc3O2)Oc2cc(OS(=O)(=O)C3=C(N=[N+]=[N-])C(=O)C(=O)c4cccc(N=[N+]=[N-])c43)c(OS(=O)(=O)C3=C(N=[N+]=[N-])C(=O)C(=O)c4cccc(N=[N+]=[N-])c43)cc21.
What is the InChIKey of [6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate?
The InChIKey is HHTZAUOXTNGHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H32N24O22S4/c1-59(2)21-61(102-33-19-37(106-110(98,99)57-41-25(11-7-15-31(41)72-80-64)49(88)53(92)45(57)76-84-68)35(17-27(33)59)104-108(94,95)55-39-23(9-5-13-29(39)70-78-62)47(86)51(90)43(55)74-82-66)22-60(3,4)28-18-36(105-109(96,97)56-40-24(10-6-14-30(40)71-79-63)48(87)52(91)44(56)75-83-67)38(20-34(28)103-61)107-111(100,101)58-42-26(12-8-16-32(42)73-81-65)50(89)54(93)46(58)77-85-69/h5-20H,21-22H2,1-4H3.
What are the key properties of [6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate?
[6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate has a molecular weight of 1581.34 g/mol, XLogP of 13.58, 20 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [6',7,7'-tris[(2,8-diazido-3,4-dioxonaphthalen-1-yl)sulfonyloxy]-4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-6-yl] 2,8-diazido-3,4-dioxonaphthalene-1-sulfonate is sourced from PubChem (CID 88636750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).