17,19-di(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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

C54H26F4N2S3 — CID 155467471

IUPAC17,19-di(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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
SMILESFc1cccc(F)c1-c1ccc2c(c1)c1cc(-c3c(F)cccc3F)ccc1c1nc3c(-c4cccc5sc6ccccc6c45)sc(-c4cccc5sc6ccccc6c45)c3nc21
InChIInChI=1S/C54H26F4N2S3/c55-37-13-7-14-38(56)45(37)27-21-23-29-35(25-27)36-26-28(46-39(57)15-8-16-40(46)58)22-24-30(36)50-49(29)59-51-52(60-50)54(34-12-6-20-44-48(34)32-10-2-4-18-42(32)62-44)63-53(51)33-11-5-19-43-47(33)31-9-1-3-17-41(31)61-43/h1-26H
InChIKeyWDYJHDCBRDOTGO-UHFFFAOYSA-N
MW875.01 g/mol
LogP17.11
Rot. Bonds4

About 17,19-di(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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 155467471) has the molecular formula C54H26F4N2S3 and a molecular weight of 875.01 g/mol. Its IUPAC name is 17,19-di(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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 CID155467471
Molecular FormulaC54H26F4N2S3
Molecular Weight875.01 g/mol
Exact Mass874.12
IUPAC Name17,19-di(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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
SMILESFc1cccc(F)c1-c1ccc2c(c1)c1cc(-c3c(F)cccc3F)ccc1c1nc3c(-c4cccc5sc6ccccc6c45)sc(-c4cccc5sc6ccccc6c45)c3nc21
InChIInChI=1S/C54H26F4N2S3/c55-37-13-7-14-38(56)45(37)27-21-23-29-35(25-27)36-26-28(46-39(57)15-8-16-40(46)58)22-24-30(36)50-49(29)59-51-52(60-50)54(34-12-6-20-44-48(34)32-10-2-4-18-42(32)62-44)63-53(51)33-11-5-19-43-47(33)31-9-1-3-17-41(31)61-43/h1-26H
InChIKeyWDYJHDCBRDOTGO-UHFFFAOYSA-N
XLogP17.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.01
LogP ≤ 517.11
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(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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

1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-(3-dibenzothiophen-1-yl-2-dibenzothiophen-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402475
2-(5-dibenzothiophen-1-yl-2-fluorophenyl)-4,6-diphenyl-1,3,5-triazine
CID 177292330
1-(4-methylphenyl)-8-triphenylen-2-yldibenzothiophene
CID 145447926
2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 166952302
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
6-(10-naphthalen-1-ylanthracen-9-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427237

Frequently Asked Questions

What is the IUPAC name of 17,19-di(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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 155467471) is 17,19-di(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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 Fc1cccc(F)c1-c1ccc2c(c1)c1cc(-c3c(F)cccc3F)ccc1c1nc3c(-c4cccc5sc6ccccc6c45)sc(-c4cccc5sc6ccccc6c45)c3nc21.
What is the InChIKey of 17,19-di(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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 WDYJHDCBRDOTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26F4N2S3/c55-37-13-7-14-38(56)45(37)27-21-23-29-35(25-27)36-26-28(46-39(57)15-8-16-40(46)58)22-24-30(36)50-49(29)59-51-52(60-50)54(34-12-6-20-44-48(34)32-10-2-4-18-42(32)62-44)63-53(51)33-11-5-19-43-47(33)31-9-1-3-17-41(31)61-43/h1-26H.
What are the key properties of 17,19-di(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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 875.01 g/mol, XLogP of 17.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-di(dibenzothiophen-1-yl)-5,10-bis(2,6-difluorophenyl)-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 155467471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).