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

C54H28F2N2O2S — CID 155467279

IUPAC17,19-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
SMILESFc1ccc(-c2ccc3c4ccc(-c5ccc(F)cc5)cc4c4nc5c(-c6ccc7c(c6)oc6ccccc67)sc(-c6ccc7c(c6)oc6ccccc67)c5nc4c3c2)cc1
InChIInChI=1S/C54H28F2N2O2S/c55-35-17-9-29(10-18-35)31-13-21-37-38-22-14-32(30-11-19-36(56)20-12-30)26-44(38)50-49(43(37)25-31)57-51-52(58-50)54(34-16-24-42-40-6-2-4-8-46(40)60-48(42)28-34)61-53(51)33-15-23-41-39-5-1-3-7-45(39)59-47(41)27-33/h1-28H
InChIKeyMCBLQSQOKQSLFL-UHFFFAOYSA-N
MW806.89 g/mol
LogP15.90
Rot. Bonds4

About 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

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 (PubChem CID 155467279) has the molecular formula C54H28F2N2O2S and a molecular weight of 806.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,19-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
PubChem CID155467279
Molecular FormulaC54H28F2N2O2S
Molecular Weight806.89 g/mol
Exact Mass806.18
IUPAC Name17,19-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
SMILESFc1ccc(-c2ccc3c4ccc(-c5ccc(F)cc5)cc4c4nc5c(-c6ccc7c(c6)oc6ccccc67)sc(-c6ccc7c(c6)oc6ccccc67)c5nc4c3c2)cc1
InChIInChI=1S/C54H28F2N2O2S/c55-35-17-9-29(10-18-35)31-13-21-37-38-22-14-32(30-11-19-36(56)20-12-30)26-44(38)50-49(43(37)25-31)57-51-52(58-50)54(34-16-24-42-40-6-2-4-8-46(40)60-48(42)28-34)61-53(51)33-15-23-41-39-5-1-3-7-45(39)59-47(41)27-33/h1-28H
InChIKeyMCBLQSQOKQSLFL-UHFFFAOYSA-N
XLogP15.90
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.89
LogP ≤ 515.90
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-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 with MolForge

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Related Compounds

2-[4-[6-(4-fluorophenyl)naphthalen-2-yl]phenyl]dibenzofuran
CID 169293505
3-(3-triphenylen-2-ylphenyl)dibenzofuran
CID 118231138
2-(10-dibenzofuran-3-yltriphenylen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166925810
2-[7-(4-dibenzofuran-2-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166009557
2-dibenzofuran-3-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166953269
3-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964733
2-dibenzofuran-3-yl-4-(3-dibenzofuran-3-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850239
2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 148954728
2-dibenzofuran-3-yl-4-(10-dibenzofuran-2-yltriphenylen-2-yl)-6-phenyl-1,3,5-triazine
CID 166925795
2-phenyl-4-(4-phenylphenyl)-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407713
2-dibenzofuran-3-yl-4-phenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 138729900
2-(7-dibenzofuran-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147277372

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccc(-c2ccc3c4ccc(-c5ccc(F)cc5)cc4c4nc5c(-c6ccc7c(c6)oc6ccccc67)sc(-c6ccc7c(c6)oc6ccccc67)c5nc4c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is MCBLQSQOKQSLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28F2N2O2S/c55-35-17-9-29(10-18-35)31-13-21-37-38-22-14-32(30-11-19-36(56)20-12-30)26-44(38)50-49(43(37)25-31)57-51-52(58-50)54(34-16-24-42-40-6-2-4-8-46(40)60-48(42)28-34)61-53(51)33-15-23-41-39-5-1-3-7-45(39)59-47(41)27-33/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 806.89 g/mol, XLogP of 15.90, 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-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 is sourced from PubChem (CID 155467279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).