17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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

C88H63F3N2O4S — CID 158288060

IUPAC17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7ccc(-c8ccc(C(F)(F)F)cc8C)cc7c7cc(-c8ccc(C)cc8C)ccc7c6nc45)cccc32)cc1
InChIInChI=1S/C88H63F3N2O4S/c1-50-22-42-64(51(2)46-50)53-23-43-66-72(48-53)73-49-54(65-45-33-59(47-52(65)3)88(89,90)91)24-44-67(73)81-80(66)92-82-83(93-81)85(71-17-13-21-77-79(71)69-15-9-11-19-75(69)87(77,57-29-38-62(96-6)39-30-57)58-31-40-63(97-7)41-32-58)98-84(82)70-16-12-20-76-78(70)68-14-8-10-18-74(68)86(76,55-25-34-60(94-4)35-26-55)56-27-36-61(95-5)37-28-56/h8-49H,1-7H3
InChIKeyGVHOSVSUABMBBG-UHFFFAOYSA-N
MW1301.54 g/mol
LogP22.52
Rot. Bonds12

About 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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 158288060) has the molecular formula C88H63F3N2O4S and a molecular weight of 1301.54 g/mol. Its IUPAC name is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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 CID158288060
Molecular FormulaC88H63F3N2O4S
Molecular Weight1301.54 g/mol
Exact Mass1300.45
IUPAC Name17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7ccc(-c8ccc(C(F)(F)F)cc8C)cc7c7cc(-c8ccc(C)cc8C)ccc7c6nc45)cccc32)cc1
InChIInChI=1S/C88H63F3N2O4S/c1-50-22-42-64(51(2)46-50)53-23-43-66-72(48-53)73-49-54(65-45-33-59(47-52(65)3)88(89,90)91)24-44-67(73)81-80(66)92-82-83(93-81)85(71-17-13-21-77-79(71)69-15-9-11-19-75(69)87(77,57-29-38-62(96-6)39-30-57)58-31-40-63(97-7)41-32-58)98-84(82)70-16-12-20-76-78(70)68-14-8-10-18-74(68)86(76,55-25-34-60(94-4)35-26-55)56-27-36-61(95-5)37-28-56/h8-49H,1-7H3
InChIKeyGVHOSVSUABMBBG-UHFFFAOYSA-N
XLogP22.52
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.54
LogP ≤ 522.52
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-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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

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Frequently Asked Questions

What is the IUPAC name of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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 158288060) is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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 COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7ccc(-c8ccc(C(F)(F)F)cc8C)cc7c7cc(-c8ccc(C)cc8C)ccc7c6nc45)cccc32)cc1.
What is the InChIKey of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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 GVHOSVSUABMBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H63F3N2O4S/c1-50-22-42-64(51(2)46-50)53-23-43-66-72(48-53)73-49-54(65-45-33-59(47-52(65)3)88(89,90)91)24-44-67(73)81-80(66)92-82-83(93-81)85(71-17-13-21-77-79(71)69-15-9-11-19-75(69)87(77,57-29-38-62(96-6)39-30-57)58-31-40-63(97-7)41-32-58)98-84(82)70-16-12-20-76-78(70)68-14-8-10-18-74(68)86(76,55-25-34-60(94-4)35-26-55)56-27-36-61(95-5)37-28-56/h8-49H,1-7H3.
What are the key properties of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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 1301.54 g/mol, XLogP of 22.52, 12 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-methoxyphenyl)fluoren-4-yl]-5-(2,4-dimethylphenyl)-10-[2-methyl-4-(trifluoromethyl)phenyl]-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 158288060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).