4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol

C44H26F2N2O2S2 — CID 135492935

IUPAC4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol
SMILESOc1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C44H26F2N2O2S2/c45-29-9-1-25(2-10-29)41-33-17-19-35(47-33)43(27-5-13-31(49)14-6-27)39-23-24-40(52-39)44(28-7-15-32(50)16-8-28)36-20-18-34(48-36)42(38-22-21-37(41)51-38)26-3-11-30(46)12-4-26/h1-24,49-50H/b41-33-,41-37-,42-34-,42-38-,43-35-,43-39-,44-36-,44-40-
InChIKeyCYBWKLISHAHVSL-SSPSIBDESA-N
MW716.83 g/mol
LogP12.48
Rot. Bonds4

About 4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol

4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol (PubChem CID 135492935) has the molecular formula C44H26F2N2O2S2 and a molecular weight of 716.83 g/mol. Its IUPAC name is 4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol.

Molecular Properties

Compound Name4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol
PubChem CID135492935
Molecular FormulaC44H26F2N2O2S2
Molecular Weight716.83 g/mol
Exact Mass716.14
IUPAC Name4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol
SMILESOc1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C44H26F2N2O2S2/c45-29-9-1-25(2-10-29)41-33-17-19-35(47-33)43(27-5-13-31(49)14-6-27)39-23-24-40(52-39)44(28-7-15-32(50)16-8-28)36-20-18-34(48-36)42(38-22-21-37(41)51-38)26-3-11-30(46)12-4-26/h1-24,49-50H/b41-33-,41-37-,42-34-,42-38-,43-35-,43-39-,44-36-,44-40-
InChIKeyCYBWKLISHAHVSL-SSPSIBDESA-N
XLogP12.48
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol?
The IUPAC name of 4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol (CID 135492935) is 4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol.
What is the SMILES notation for 4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol?
The canonical SMILES for 4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol is Oc1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol?
The InChIKey is CYBWKLISHAHVSL-SSPSIBDESA-N. The full InChI is InChI=1S/C44H26F2N2O2S2/c45-29-9-1-25(2-10-29)41-33-17-19-35(47-33)43(27-5-13-31(49)14-6-27)39-23-24-40(52-39)44(28-7-15-32(50)16-8-28)36-20-18-34(48-36)42(38-22-21-37(41)51-38)26-3-11-30(46)12-4-26/h1-24,49-50H/b41-33-,41-37-,42-34-,42-38-,43-35-,43-39-,44-36-,44-40-.
What are the key properties of 4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol?
4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol has a molecular weight of 716.83 g/mol, XLogP of 12.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,12-bis(4-fluorophenyl)-17-(4-hydroxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol is sourced from PubChem (CID 135492935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).