17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene

C112H72F2N2O4S — CID 155466926

IUPAC17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccccc4-c4c(-c5sc(-c6cccc7c6-c6ccccc6C7(c6ccc(Oc7ccc(C=C)cc7)cc6)c6ccc(Oc7ccc(C=C)cc7)cc6)c6nc7c8ccc(-c9ccc(F)cc9)cc8c8cc(-c9ccc(F)cc9)ccc8c7nc56)cccc43)cc2)cc1
InChIInChI=1S/C112H72F2N2O4S/c1-5-69-23-49-83(50-24-69)117-87-57-37-77(38-58-87)111(78-39-59-88(60-40-78)118-84-51-25-70(6-2)26-52-84)99-19-11-9-15-93(99)103-95(17-13-21-101(103)111)109-107-108(116-106-92-66-36-76(74-33-47-82(114)48-34-74)68-98(92)97-67-75(35-65-91(97)105(106)115-107)73-31-45-81(113)46-32-73)110(121-109)96-18-14-22-102-104(96)94-16-10-12-20-100(94)112(102,79-41-61-89(62-42-79)119-85-53-27-71(7-3)28-54-85)80-43-63-90(64-44-80)120-86-55-29-72(8-4)30-56-86/h5-68H,1-4H2
InChIKeyPPJZFUJFIOHNGQ-UHFFFAOYSA-N
MW1579.88 g/mol
LogP30.56
Rot. Bonds20

About 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene

17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene (PubChem CID 155466926) has the molecular formula C112H72F2N2O4S and a molecular weight of 1579.88 g/mol. Its IUPAC name is 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene.

Molecular Properties

Compound Name17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene
PubChem CID155466926
Molecular FormulaC112H72F2N2O4S
Molecular Weight1579.88 g/mol
Exact Mass1578.52
IUPAC Name17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccccc4-c4c(-c5sc(-c6cccc7c6-c6ccccc6C7(c6ccc(Oc7ccc(C=C)cc7)cc6)c6ccc(Oc7ccc(C=C)cc7)cc6)c6nc7c8ccc(-c9ccc(F)cc9)cc8c8cc(-c9ccc(F)cc9)ccc8c7nc56)cccc43)cc2)cc1
InChIInChI=1S/C112H72F2N2O4S/c1-5-69-23-49-83(50-24-69)117-87-57-37-77(38-58-87)111(78-39-59-88(60-40-78)118-84-51-25-70(6-2)26-52-84)99-19-11-9-15-93(99)103-95(17-13-21-101(103)111)109-107-108(116-106-92-66-36-76(74-33-47-82(114)48-34-74)68-98(92)97-67-75(35-65-91(97)105(106)115-107)73-31-45-81(113)46-32-73)110(121-109)96-18-14-22-102-104(96)94-16-10-12-20-100(94)112(102,79-41-61-89(62-42-79)119-85-53-27-71(7-3)28-54-85)80-43-63-90(64-44-80)120-86-55-29-72(8-4)30-56-86/h5-68H,1-4H2
InChIKeyPPJZFUJFIOHNGQ-UHFFFAOYSA-N
XLogP30.56
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001579.88
LogP ≤ 530.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene?
The IUPAC name of 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene (CID 155466926) is 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene.
What is the SMILES notation for 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene?
The canonical SMILES for 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene is C=Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccccc4-c4c(-c5sc(-c6cccc7c6-c6ccccc6C7(c6ccc(Oc7ccc(C=C)cc7)cc6)c6ccc(Oc7ccc(C=C)cc7)cc6)c6nc7c8ccc(-c9ccc(F)cc9)cc8c8cc(-c9ccc(F)cc9)ccc8c7nc56)cccc43)cc2)cc1.
What is the InChIKey of 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene?
The InChIKey is PPJZFUJFIOHNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H72F2N2O4S/c1-5-69-23-49-83(50-24-69)117-87-57-37-77(38-58-87)111(78-39-59-88(60-40-78)118-84-51-25-70(6-2)26-52-84)99-19-11-9-15-93(99)103-95(17-13-21-101(103)111)109-107-108(116-106-92-66-36-76(74-33-47-82(114)48-34-74)68-98(92)97-67-75(35-65-91(97)105(106)115-107)73-31-45-81(113)46-32-73)110(121-109)96-18-14-22-102-104(96)94-16-10-12-20-100(94)112(102,79-41-61-89(62-42-79)119-85-53-27-71(7-3)28-54-85)80-43-63-90(64-44-80)120-86-55-29-72(8-4)30-56-86/h5-68H,1-4H2.
What are the key properties of 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene?
17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene has a molecular weight of 1579.88 g/mol, XLogP of 30.56, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(4-fluorophenyl)-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-decaene is sourced from PubChem (CID 155466926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).