5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid

C92H68N4O24 — CID 46884452

IUPAC5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc3c(OCc4ccccc4)c(c2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2OCc2ccccc2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2OCc2ccccc2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2OCc2ccccc2)C3)cc(C(=O)O)c1
InChIInChI=1S/C92H68N4O24/c97-81(93-73-37-65(85(101)102)33-66(38-73)86(103)104)61-25-53-21-55-27-62(82(98)94-74-39-67(87(105)106)34-68(40-74)88(107)108)29-57(78(55)118-46-50-15-7-2-8-16-50)23-59-31-64(84(100)96-76-43-71(91(113)114)36-72(44-76)92(115)116)32-60(80(59)120-48-52-19-11-4-12-20-52)24-58-30-63(83(99)95-75-41-69(89(109)110)35-70(42-75)90(111)112)28-56(79(58)119-47-51-17-9-3-10-18-51)22-54(26-61)77(53)117-45-49-13-5-1-6-14-49/h1-20,25-44H,21-24,45-48H2,(H,93,97)(H,94,98)(H,95,99)(H,96,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)
InChIKeyDOWOTIGBCNXWNP-UHFFFAOYSA-N
MW1613.56 g/mol
LogP15.27
Rot. Bonds28

About 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid

5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 46884452) has the molecular formula C92H68N4O24 and a molecular weight of 1613.56 g/mol. Its IUPAC name is 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID46884452
Molecular FormulaC92H68N4O24
Molecular Weight1613.56 g/mol
Exact Mass1612.42
IUPAC Name5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cc3c(OCc4ccccc4)c(c2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2OCc2ccccc2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2OCc2ccccc2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2OCc2ccccc2)C3)cc(C(=O)O)c1
InChIInChI=1S/C92H68N4O24/c97-81(93-73-37-65(85(101)102)33-66(38-73)86(103)104)61-25-53-21-55-27-62(82(98)94-74-39-67(87(105)106)34-68(40-74)88(107)108)29-57(78(55)118-46-50-15-7-2-8-16-50)23-59-31-64(84(100)96-76-43-71(91(113)114)36-72(44-76)92(115)116)32-60(80(59)120-48-52-19-11-4-12-20-52)24-58-30-63(83(99)95-75-41-69(89(109)110)35-70(42-75)90(111)112)28-56(79(58)119-47-51-17-9-3-10-18-51)22-54(26-61)77(53)117-45-49-13-5-1-6-14-49/h1-20,25-44H,21-24,45-48H2,(H,93,97)(H,94,98)(H,95,99)(H,96,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)
InChIKeyDOWOTIGBCNXWNP-UHFFFAOYSA-N
XLogP15.27
TPSA451.72 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001613.56
LogP ≤ 515.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid (CID 46884452) is 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2cc3c(OCc4ccccc4)c(c2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2OCc2ccccc2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2OCc2ccccc2)Cc2cc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc(c2OCc2ccccc2)C3)cc(C(=O)O)c1.
What is the InChIKey of 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is DOWOTIGBCNXWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H68N4O24/c97-81(93-73-37-65(85(101)102)33-66(38-73)86(103)104)61-25-53-21-55-27-62(82(98)94-74-39-67(87(105)106)34-68(40-74)88(107)108)29-57(78(55)118-46-50-15-7-2-8-16-50)23-59-31-64(84(100)96-76-43-71(91(113)114)36-72(44-76)92(115)116)32-60(80(59)120-48-52-19-11-4-12-20-52)24-58-30-63(83(99)95-75-41-69(89(109)110)35-70(42-75)90(111)112)28-56(79(58)119-47-51-17-9-3-10-18-51)22-54(26-61)77(53)117-45-49-13-5-1-6-14-49/h1-20,25-44H,21-24,45-48H2,(H,93,97)(H,94,98)(H,95,99)(H,96,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116).
What are the key properties of 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid?
5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 1613.56 g/mol, XLogP of 15.27, 28 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]-25,26,27,28-tetrakis(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-dodecaene-5-carbonyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 46884452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).