4-[11-(4-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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

C68H40N4O4S — CID 155466912

IUPAC4-[11-(4-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)sc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c5nc4c3c2)cc1
InChIInChI=1S/C68H40N4O4S/c73-67(74)41-23-19-39(20-24-41)43-27-31-49-50-32-28-44(40-21-25-42(26-22-40)68(75)76)36-56(50)62-61(55(49)35-43)69-63-64(70-62)66(46-30-34-54-52-16-8-10-18-58(52)72(60(54)38-46)48-13-5-2-6-14-48)77-65(63)45-29-33-53-51-15-7-9-17-57(51)71(59(53)37-45)47-11-3-1-4-12-47/h1-38H,(H,73,74)(H,75,76)
InChIKeyKGOLCARQLYXROI-UHFFFAOYSA-N
MW1009.16 g/mol
LogP17.41
Rot. Bonds8

About 4-[11-(4-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-phenylcarbazol-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 155466912) has the molecular formula C68H40N4O4S and a molecular weight of 1009.16 g/mol. Its IUPAC name is 4-[11-(4-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-phenylcarbazol-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 CID155466912
Molecular FormulaC68H40N4O4S
Molecular Weight1009.16 g/mol
Exact Mass1008.28
IUPAC Name4-[11-(4-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)sc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c5nc4c3c2)cc1
InChIInChI=1S/C68H40N4O4S/c73-67(74)41-23-19-39(20-24-41)43-27-31-49-50-32-28-44(40-21-25-42(26-22-40)68(75)76)36-56(50)62-61(55(49)35-43)69-63-64(70-62)66(46-30-34-54-52-16-8-10-18-58(52)72(60(54)38-46)48-13-5-2-6-14-48)77-65(63)45-29-33-53-51-15-7-9-17-57(51)71(59(53)37-45)47-11-3-1-4-12-47/h1-38H,(H,73,74)(H,75,76)
InChIKeyKGOLCARQLYXROI-UHFFFAOYSA-N
XLogP17.41
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.16
LogP ≤ 517.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[11-(4-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-phenylcarbazol-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-phenylcarbazol-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 155466912) is 4-[11-(4-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-phenylcarbazol-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-phenylcarbazol-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(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)sc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)c5nc4c3c2)cc1.
What is the InChIKey of 4-[11-(4-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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 KGOLCARQLYXROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N4O4S/c73-67(74)41-23-19-39(20-24-41)43-27-31-49-50-32-28-44(40-21-25-42(26-22-40)68(75)76)36-56(50)62-61(55(49)35-43)69-63-64(70-62)66(46-30-34-54-52-16-8-10-18-58(52)72(60(54)38-46)48-13-5-2-6-14-48)77-65(63)45-29-33-53-51-15-7-9-17-57(51)71(59(53)37-45)47-11-3-1-4-12-47/h1-38H,(H,73,74)(H,75,76).
What are the key properties of 4-[11-(4-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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-phenylcarbazol-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 1009.16 g/mol, XLogP of 17.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-(4-carboxyphenyl)-17,19-bis(9-phenylcarbazol-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 155466912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).