5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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

C80H76N4O24 — CID 46884444

IUPAC5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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
SMILESCCCCOc1c2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc1Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc(c1OCCCC)C2
InChIInChI=1S/C80H76N4O24/c1-5-9-13-105-65-41-17-43-23-50(70(86)82-62-35-55(75(93)94)30-56(36-62)76(95)96)25-45(66(43)106-14-10-6-2)19-47-27-52(72(88)84-64-39-59(79(101)102)32-60(40-64)80(103)104)28-48(68(47)108-16-12-8-4)20-46-26-51(71(87)83-63-37-57(77(97)98)31-58(38-63)78(99)100)24-44(67(46)107-15-11-7-3)18-42(65)22-49(21-41)69(85)81-61-33-53(73(89)90)29-54(34-61)74(91)92/h21-40H,5-20H2,1-4H3,(H,81,85)(H,82,86)(H,83,87)(H,84,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)
InChIKeyCVSUBXXBIXOUSI-UHFFFAOYSA-N
MW1477.49 g/mol
LogP13.67
Rot. Bonds32

About 5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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 46884444) has the molecular formula C80H76N4O24 and a molecular weight of 1477.49 g/mol. Its IUPAC name is 5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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 CID46884444
Molecular FormulaC80H76N4O24
Molecular Weight1477.49 g/mol
Exact Mass1476.48
IUPAC Name5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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
SMILESCCCCOc1c2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc1Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc(c1OCCCC)C2
InChIInChI=1S/C80H76N4O24/c1-5-9-13-105-65-41-17-43-23-50(70(86)82-62-35-55(75(93)94)30-56(36-62)76(95)96)25-45(66(43)106-14-10-6-2)19-47-27-52(72(88)84-64-39-59(79(101)102)32-60(40-64)80(103)104)28-48(68(47)108-16-12-8-4)20-46-26-51(71(87)83-63-37-57(77(97)98)31-58(38-63)78(99)100)24-44(67(46)107-15-11-7-3)18-42(65)22-49(21-41)69(85)81-61-33-53(73(89)90)29-54(34-61)74(91)92/h21-40H,5-20H2,1-4H3,(H,81,85)(H,82,86)(H,83,87)(H,84,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)
InChIKeyCVSUBXXBIXOUSI-UHFFFAOYSA-N
XLogP13.67
TPSA451.72 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001477.49
LogP ≤ 513.67
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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 46884444) is 5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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 CCCCOc1c2cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc1Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc(c1OCCCC)Cc1cc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc(c1OCCCC)C2.
What is the InChIKey of 5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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 CVSUBXXBIXOUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H76N4O24/c1-5-9-13-105-65-41-17-43-23-50(70(86)82-62-35-55(75(93)94)30-56(36-62)76(95)96)25-45(66(43)106-14-10-6-2)19-47-27-52(72(88)84-64-39-59(79(101)102)32-60(40-64)80(103)104)28-48(68(47)108-16-12-8-4)20-46-26-51(71(87)83-63-37-57(77(97)98)31-58(38-63)78(99)100)24-44(67(46)107-15-11-7-3)18-42(65)22-49(21-41)69(85)81-61-33-53(73(89)90)29-54(34-61)74(91)92/h21-40H,5-20H2,1-4H3,(H,81,85)(H,82,86)(H,83,87)(H,84,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104).
What are the key properties of 5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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 1477.49 g/mol, XLogP of 13.67, 32 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[25,26,27,28-tetrabutoxy-11,17,23-tris[(3,5-dicarboxyphenyl)carbamoyl]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 46884444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).