17,19-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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

C54H24F6N2O2S3 — CID 155467215

IUPAC17,19-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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
SMILESFc1cc(F)c(Oc2ccc3c4ccc(Oc5c(F)cc(F)cc5F)cc4c4nc5c(-c6cccc7c6sc6ccccc67)sc(-c6cccc7c6sc6ccccc67)c5nc4c3c2)c(F)c1
InChIInChI=1S/C54H24F6N2O2S3/c55-25-19-39(57)49(40(58)20-25)63-27-15-17-29-30-18-16-28(64-50-41(59)21-26(56)22-42(50)60)24-38(30)46-45(37(29)23-27)61-47-48(62-46)54(36-12-6-10-34-32-8-2-4-14-44(32)66-52(34)36)67-53(47)35-11-5-9-33-31-7-1-3-13-43(31)65-51(33)35/h1-24H
InChIKeyHEZPVLMVQCHJAX-UHFFFAOYSA-N
MW942.99 g/mol
LogP17.64
Rot. Bonds6

About 17,19-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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 155467215) has the molecular formula C54H24F6N2O2S3 and a molecular weight of 942.99 g/mol. Its IUPAC name is 17,19-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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 CID155467215
Molecular FormulaC54H24F6N2O2S3
Molecular Weight942.99 g/mol
Exact Mass942.09
IUPAC Name17,19-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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
SMILESFc1cc(F)c(Oc2ccc3c4ccc(Oc5c(F)cc(F)cc5F)cc4c4nc5c(-c6cccc7c6sc6ccccc67)sc(-c6cccc7c6sc6ccccc67)c5nc4c3c2)c(F)c1
InChIInChI=1S/C54H24F6N2O2S3/c55-25-19-39(57)49(40(58)20-25)63-27-15-17-29-30-18-16-28(64-50-41(59)21-26(56)22-42(50)60)24-38(30)46-45(37(29)23-27)61-47-48(62-46)54(36-12-6-10-34-32-8-2-4-14-44(32)66-52(34)36)67-53(47)35-11-5-9-33-31-7-1-3-13-43(31)65-51(33)35/h1-24H
InChIKeyHEZPVLMVQCHJAX-UHFFFAOYSA-N
XLogP17.64
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.99
LogP ≤ 517.64
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-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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 155467215) is 17,19-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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 Fc1cc(F)c(Oc2ccc3c4ccc(Oc5c(F)cc(F)cc5F)cc4c4nc5c(-c6cccc7c6sc6ccccc67)sc(-c6cccc7c6sc6ccccc67)c5nc4c3c2)c(F)c1.
What is the InChIKey of 17,19-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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 HEZPVLMVQCHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H24F6N2O2S3/c55-25-19-39(57)49(40(58)20-25)63-27-15-17-29-30-18-16-28(64-50-41(59)21-26(56)22-42(50)60)24-38(30)46-45(37(29)23-27)61-47-48(62-46)54(36-12-6-10-34-32-8-2-4-14-44(32)66-52(34)36)67-53(47)35-11-5-9-33-31-7-1-3-13-43(31)65-51(33)35/h1-24H.
What are the key properties of 17,19-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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 942.99 g/mol, XLogP of 17.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-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 155467215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).