[11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate

C76H68N4O12S8 — CID 101059936

IUPAC[11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3c4cccc3Sc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Sc3cc(C(C)(C)C)cc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Sc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)S4)cccc12
InChIInChI=1S/C76H68N4O12S8/c1-76(2,3)47-45-66-75(92-100(87,88)71-44-19-26-51-55(71)30-15-34-59(51)80(10)11)67(46-47)96-65-40-22-38-63(74(65)91-99(85,86)70-43-18-25-50-54(70)29-14-33-58(50)79(8)9)94-61-36-20-35-60(72(61)89-97(81,82)68-41-16-23-48-52(68)27-12-31-56(48)77(4)5)93-62-37-21-39-64(95-66)73(62)90-98(83,84)69-42-17-24-49-53(69)28-13-32-57(49)78(6)7/h12-46H,1-11H3
InChIKeyITXNPNLVEIMKPL-UHFFFAOYSA-N
MW1485.93 g/mol
LogP17.85
Rot. Bonds16

About [11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate

[11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 101059936) has the molecular formula C76H68N4O12S8 and a molecular weight of 1485.93 g/mol. Its IUPAC name is [11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID101059936
Molecular FormulaC76H68N4O12S8
Molecular Weight1485.93 g/mol
Exact Mass1484.26
IUPAC Name[11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3c4cccc3Sc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Sc3cc(C(C)(C)C)cc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Sc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)S4)cccc12
InChIInChI=1S/C76H68N4O12S8/c1-76(2,3)47-45-66-75(92-100(87,88)71-44-19-26-51-55(71)30-15-34-59(51)80(10)11)67(46-47)96-65-40-22-38-63(74(65)91-99(85,86)70-43-18-25-50-54(70)29-14-33-58(50)79(8)9)94-61-36-20-35-60(72(61)89-97(81,82)68-41-16-23-48-52(68)27-12-31-56(48)77(4)5)93-62-37-21-39-64(95-66)73(62)90-98(83,84)69-42-17-24-49-53(69)28-13-32-57(49)78(6)7/h12-46H,1-11H3
InChIKeyITXNPNLVEIMKPL-UHFFFAOYSA-N
XLogP17.85
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.93
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate with MolForge

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Related Compounds

[26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-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-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 25199387
[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 598472
phenyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 598567
5-(dimethylamino)-N-[2-[[5,11,17,23-tetratert-butyl-27-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-yl]oxy]ethyl]naphthalene-1-sulfonamide
CID 101438778
ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(2-ethoxy-2-oxoethoxy)-25-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-dodecaenyl]oxy]acetate
CID 25199265
ethyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 14290422
butyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 46854645
1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpentane-1,1-diamine
CID 140980037
sodium;5-(dimethylamino)naphthalene-1-sulfonic acid;hydride
CID 173060733
2-[5-(dimethylamino)naphthalen-1-yl]sulfonylacetonitrile
CID 175383513
6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 170856976
5-(4,6-dichlorotriazin-5-yl)sulfonyl-N,N-dimethylnaphthalen-1-amine
CID 141185234

Frequently Asked Questions

What is the IUPAC name of [11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of [11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate (CID 101059936) is [11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for [11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for [11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)Oc3c4cccc3Sc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Sc3cc(C(C)(C)C)cc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)Sc3cccc(c3OS(=O)(=O)c3cccc5c(N(C)C)cccc35)S4)cccc12.
What is the InChIKey of [11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is ITXNPNLVEIMKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H68N4O12S8/c1-76(2,3)47-45-66-75(92-100(87,88)71-44-19-26-51-55(71)30-15-34-59(51)80(10)11)67(46-47)96-65-40-22-38-63(74(65)91-99(85,86)70-43-18-25-50-54(70)29-14-33-58(50)79(8)9)94-61-36-20-35-60(72(61)89-97(81,82)68-41-16-23-48-52(68)27-12-31-56(48)77(4)5)93-62-37-21-39-64(95-66)73(62)90-98(83,84)69-42-17-24-49-53(69)28-13-32-57(49)78(6)7/h12-46H,1-11H3.
What are the key properties of [11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate?
[11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 1485.93 g/mol, XLogP of 17.85, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [11-tert-butyl-26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl] 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 101059936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).