4-[11-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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

C98H78N2O4S — CID 155466882

IUPAC4-[11-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4nc5c6cc(-c7ccc(C(=O)O)cc7)ccc6c6ccc(-c7ccc(C(=O)O)cc7)cc6c5nc34)cccc21
InChIInChI=1S/C98H78N2O4S/c1-93(2,3)59-37-43-65-66-44-38-60(94(4,5)6)50-80(66)97(79(65)49-59)75-23-15-13-19-69(75)83-71(21-17-25-77(83)97)89-87-88(100-86-74-48-58(54-29-33-56(34-30-54)92(103)104)36-42-64(74)63-41-35-57(47-73(63)85(86)99-87)53-27-31-55(32-28-53)91(101)102)90(105-89)72-22-18-26-78-84(72)70-20-14-16-24-76(70)98(78)81-51-61(95(7,8)9)39-45-67(81)68-46-40-62(52-82(68)98)96(10,11)12/h13-52H,1-12H3,(H,101,102)(H,103,104)
InChIKeyMKUVNOQSSRMMAR-UHFFFAOYSA-N
MW1379.78 g/mol
LogP25.09
Rot. Bonds6

About 4-[11-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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 155466882) has the molecular formula C98H78N2O4S and a molecular weight of 1379.78 g/mol. Its IUPAC name is 4-[11-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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 CID155466882
Molecular FormulaC98H78N2O4S
Molecular Weight1379.78 g/mol
Exact Mass1378.57
IUPAC Name4-[11-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4nc5c6cc(-c7ccc(C(=O)O)cc7)ccc6c6ccc(-c7ccc(C(=O)O)cc7)cc6c5nc34)cccc21
InChIInChI=1S/C98H78N2O4S/c1-93(2,3)59-37-43-65-66-44-38-60(94(4,5)6)50-80(66)97(79(65)49-59)75-23-15-13-19-69(75)83-71(21-17-25-77(83)97)89-87-88(100-86-74-48-58(54-29-33-56(34-30-54)92(103)104)36-42-64(74)63-41-35-57(47-73(63)85(86)99-87)53-27-31-55(32-28-53)91(101)102)90(105-89)72-22-18-26-78-84(72)70-20-14-16-24-76(70)98(78)81-51-61(95(7,8)9)39-45-67(81)68-46-40-62(52-82(68)98)96(10,11)12/h13-52H,1-12H3,(H,101,102)(H,103,104)
InChIKeyMKUVNOQSSRMMAR-UHFFFAOYSA-N
XLogP25.09
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001379.78
LogP ≤ 525.09
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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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 155466882) is 4-[11-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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 CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C54c5cc(C(C)(C)C)ccc5-c5ccc(C(C)(C)C)cc54)c4nc5c6cc(-c7ccc(C(=O)O)cc7)ccc6c6ccc(-c7ccc(C(=O)O)cc7)cc6c5nc34)cccc21.
What is the InChIKey of 4-[11-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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 MKUVNOQSSRMMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H78N2O4S/c1-93(2,3)59-37-43-65-66-44-38-60(94(4,5)6)50-80(66)97(79(65)49-59)75-23-15-13-19-69(75)83-71(21-17-25-77(83)97)89-87-88(100-86-74-48-58(54-29-33-56(34-30-54)92(103)104)36-42-64(74)63-41-35-57(47-73(63)85(86)99-87)53-27-31-55(32-28-53)91(101)102)90(105-89)72-22-18-26-78-84(72)70-20-14-16-24-76(70)98(78)81-51-61(95(7,8)9)39-45-67(81)68-46-40-62(52-82(68)98)96(10,11)12/h13-52H,1-12H3,(H,101,102)(H,103,104).
What are the key properties of 4-[11-(4-carboxyphenyl)-17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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 1379.78 g/mol, XLogP of 25.09, 6 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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-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 155466882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).