2-[11-(2-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 155466883

IUPAC2-[11-(2-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)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(=O)O)cc3c3nc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)sc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4nc3c2c1
InChIInChI=1S/C68H40N4O4S/c73-67(74)53-23-9-7-19-45(53)39-27-31-47-48-32-28-40(46-20-8-10-24-54(46)68(75)76)36-56(48)62-61(55(47)35-39)69-63-64(70-62)66(42-30-34-52-50-22-12-14-26-58(50)72(60(52)38-42)44-17-5-2-6-18-44)77-65(63)41-29-33-51-49-21-11-13-25-57(49)71(59(51)37-41)43-15-3-1-4-16-43/h1-38H,(H,73,74)(H,75,76)
InChIKeyBIYVRMONZKIXPB-UHFFFAOYSA-N
MW1009.16 g/mol
LogP17.41
Rot. Bonds8

About 2-[11-(2-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

2-[11-(2-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 155466883) has the molecular formula C68H40N4O4S and a molecular weight of 1009.16 g/mol. Its IUPAC name is 2-[11-(2-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 Name2-[11-(2-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 CID155466883
Molecular FormulaC68H40N4O4S
Molecular Weight1009.16 g/mol
Exact Mass1008.28
IUPAC Name2-[11-(2-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)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(=O)O)cc3c3nc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)sc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4nc3c2c1
InChIInChI=1S/C68H40N4O4S/c73-67(74)53-23-9-7-19-45(53)39-27-31-47-48-32-28-40(46-20-8-10-24-54(46)68(75)76)36-56(48)62-61(55(47)35-39)69-63-64(70-62)66(42-30-34-52-50-22-12-14-26-58(50)72(60(52)38-42)44-17-5-2-6-18-44)77-65(63)41-29-33-51-49-21-11-13-25-57(49)71(59(51)37-41)43-15-3-1-4-16-43/h1-38H,(H,73,74)(H,75,76)
InChIKeyBIYVRMONZKIXPB-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(2-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 2-[11-(2-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 155466883) is 2-[11-(2-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 2-[11-(2-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 2-[11-(2-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)c1ccccc1-c1ccc2c3ccc(-c4ccccc4C(=O)O)cc3c3nc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)sc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4nc3c2c1.
What is the InChIKey of 2-[11-(2-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 BIYVRMONZKIXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N4O4S/c73-67(74)53-23-9-7-19-45(53)39-27-31-47-48-32-28-40(46-20-8-10-24-54(46)68(75)76)36-56(48)62-61(55(47)35-39)69-63-64(70-62)66(42-30-34-52-50-22-12-14-26-58(50)72(60(52)38-42)44-17-5-2-6-18-44)77-65(63)41-29-33-51-49-21-11-13-25-57(49)71(59(51)37-41)43-15-3-1-4-16-43/h1-38H,(H,73,74)(H,75,76).
What are the key properties of 2-[11-(2-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?
2-[11-(2-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 2-[11-(2-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 155466883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).