17,19-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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

C56H31F3N2O2S — CID 158993774

IUPAC17,19-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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
SMILESCc1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
InChIInChI=1S/C56H31F3N2O2S/c1-30-12-2-3-13-33(30)31-24-26-35-36-27-25-32(34-14-4-7-21-45(34)56(57,58)59)29-44(36)49-48(43(35)28-31)60-50-51(61-49)55(42-20-11-18-40-38-16-6-9-23-47(38)63-53(40)42)64-54(50)41-19-10-17-39-37-15-5-8-22-46(37)62-52(39)41/h2-29H,1H3
InChIKeyYXORQZQFNCVQFD-UHFFFAOYSA-N
MW852.94 g/mol
LogP16.94
Rot. Bonds4

About 17,19-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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 158993774) has the molecular formula C56H31F3N2O2S and a molecular weight of 852.94 g/mol. Its IUPAC name is 17,19-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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 CID158993774
Molecular FormulaC56H31F3N2O2S
Molecular Weight852.94 g/mol
Exact Mass852.21
IUPAC Name17,19-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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
SMILESCc1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
InChIInChI=1S/C56H31F3N2O2S/c1-30-12-2-3-13-33(30)31-24-26-35-36-27-25-32(34-14-4-7-21-45(34)56(57,58)59)29-44(36)49-48(43(35)28-31)60-50-51(61-49)55(42-20-11-18-40-38-16-6-9-23-47(38)63-53(40)42)64-54(50)41-19-10-17-39-37-15-5-8-22-46(37)62-52(39)41/h2-29H,1H3
InChIKeyYXORQZQFNCVQFD-UHFFFAOYSA-N
XLogP16.94
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.94
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17,19-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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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Related Compounds

4-(2-methylphenyl)-17,19-bis(9-phenylcarbazol-2-yl)-11-[2-(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 158855705
4-(11-dibenzofuran-4-yl-6,7-dimethyltriphenylen-2-yl)dibenzofuran
CID 144568493
2-(2-methylphenyl)dibenzofuran
CID 118188503
17,19-di(dibenzofuran-3-yl)-4,11-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 155467279
4-(10-tert-butyl-7-dibenzofuran-4-yltriphenylen-2-yl)dibenzofuran
CID 144568505
10-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858424
10-[3-[3-(6-dibenzofuran-4-ylnaphthalen-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063662
4-[6-dibenzofuran-4-yl-9,10-bis(4-methylphenyl)anthracen-2-yl]dibenzofuran
CID 58991809
3-(3-dibenzofuran-4-ylphenyl)-2-(4-phenylphenyl)phenanthro[9,10-b]pyrazine
CID 58410142
2-(3-dibenzofuran-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyridine
CID 89369609
3-(3-dibenzofuran-4-ylphenyl)-6,11-dimethylphenanthro[9,10-b]pyrazine
CID 58410295
4-[3-[10-(2-methylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 143811472

Frequently Asked Questions

What is the IUPAC name of 17,19-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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 158993774) is 17,19-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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 Cc1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.
What is the InChIKey of 17,19-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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 YXORQZQFNCVQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31F3N2O2S/c1-30-12-2-3-13-33(30)31-24-26-35-36-27-25-32(34-14-4-7-21-45(34)56(57,58)59)29-44(36)49-48(43(35)28-31)60-50-51(61-49)55(42-20-11-18-40-38-16-6-9-23-47(38)63-53(40)42)64-54(50)41-19-10-17-39-37-15-5-8-22-46(37)62-52(39)41/h2-29H,1H3.
What are the key properties of 17,19-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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 852.94 g/mol, XLogP of 16.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-di(dibenzofuran-4-yl)-4-(2-methylphenyl)-11-[2-(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 158993774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).