4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid

C82H50N2O4S — CID 155466915

IUPAC4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)O)cc5)cc4c4nc5c(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)sc(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)c5nc4c3c2)cc1
InChIInChI=1S/C82H50N2O4S/c85-79(86)51-33-29-49(30-34-51)53-37-41-61-62-42-38-54(50-31-35-52(36-32-50)80(87)88)46-68(62)74-73(67(61)45-53)83-75-76(84-74)78(56-40-44-66-64-26-14-16-28-70(64)82(72(66)48-56,59-21-9-3-10-22-59)60-23-11-4-12-24-60)89-77(75)55-39-43-65-63-25-13-15-27-69(63)81(71(65)47-55,57-17-5-1-6-18-57)58-19-7-2-8-20-58/h1-48H,(H,85,86)(H,87,88)
InChIKeyLXXGYRYFVBEEHK-UHFFFAOYSA-N
MW1159.38 g/mol
LogP19.94
Rot. Bonds10

About 4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid

4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid (PubChem CID 155466915) has the molecular formula C82H50N2O4S and a molecular weight of 1159.38 g/mol. Its IUPAC name is 4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid
PubChem CID155466915
Molecular FormulaC82H50N2O4S
Molecular Weight1159.38 g/mol
Exact Mass1158.35
IUPAC Name4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)O)cc5)cc4c4nc5c(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)sc(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)c5nc4c3c2)cc1
InChIInChI=1S/C82H50N2O4S/c85-79(86)51-33-29-49(30-34-51)53-37-41-61-62-42-38-54(50-31-35-52(36-32-50)80(87)88)46-68(62)74-73(67(61)45-53)83-75-76(84-74)78(56-40-44-66-64-26-14-16-28-70(64)82(72(66)48-56,59-21-9-3-10-22-59)60-23-11-4-12-24-60)89-77(75)55-39-43-65-63-25-13-15-27-69(63)81(71(65)47-55,57-17-5-1-6-18-57)58-19-7-2-8-20-58/h1-48H,(H,85,86)(H,87,88)
InChIKeyLXXGYRYFVBEEHK-UHFFFAOYSA-N
XLogP19.94
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.38
LogP ≤ 519.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid?
The IUPAC name of 4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid (CID 155466915) is 4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid.
What is the SMILES notation for 4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid?
The canonical SMILES for 4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c4ccc(-c5ccc(C(=O)O)cc5)cc4c4nc5c(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)sc(-c6ccc7c(c6)C(c6ccccc6)(c6ccccc6)c6ccccc6-7)c5nc4c3c2)cc1.
What is the InChIKey of 4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid?
The InChIKey is LXXGYRYFVBEEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50N2O4S/c85-79(86)51-33-29-49(30-34-51)53-37-41-61-62-42-38-54(50-31-35-52(36-32-50)80(87)88)46-68(62)74-73(67(61)45-53)83-75-76(84-74)78(56-40-44-66-64-26-14-16-28-70(64)82(72(66)48-56,59-21-9-3-10-22-59)60-23-11-4-12-24-60)89-77(75)55-39-43-65-63-25-13-15-27-69(63)81(71(65)47-55,57-17-5-1-6-18-57)58-19-7-2-8-20-58/h1-48H,(H,85,86)(H,87,88).
What are the key properties of 4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid?
4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid has a molecular weight of 1159.38 g/mol, XLogP of 19.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-(4-carboxyphenyl)-17,19-bis(9,9-diphenylfluoren-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]benzoic acid is sourced from PubChem (CID 155466915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).