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

C68H41F3N4S — CID 158855705

IUPAC4-(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
SMILESCc1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)sc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4nc3c2c1
InChIInChI=1S/C68H41F3N4S/c1-40-16-8-9-21-47(40)41-28-32-49-50-33-29-42(48-22-10-13-25-57(48)68(69,70)71)37-56(50)63-62(55(49)36-41)72-64-65(73-63)67(44-31-35-54-52-24-12-15-27-59(52)75(61(54)39-44)46-19-6-3-7-20-46)76-66(64)43-30-34-53-51-23-11-14-26-58(51)74(60(53)38-43)45-17-4-2-5-18-45/h2-39H,1H3
InChIKeyVOKIFFYNAHTIGR-UHFFFAOYSA-N
MW1003.17 g/mol
LogP19.34
Rot. Bonds6

About 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

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 (PubChem CID 158855705) has the molecular formula C68H41F3N4S and a molecular weight of 1003.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID158855705
Molecular FormulaC68H41F3N4S
Molecular Weight1003.17 g/mol
Exact Mass1002.30
IUPAC Name4-(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
SMILESCc1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)sc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4nc3c2c1
InChIInChI=1S/C68H41F3N4S/c1-40-16-8-9-21-47(40)41-28-32-49-50-33-29-42(48-22-10-13-25-57(48)68(69,70)71)37-56(50)63-62(55(49)36-41)72-64-65(73-63)67(44-31-35-54-52-24-12-15-27-59(52)75(61(54)39-44)46-19-6-3-7-20-46)76-66(64)43-30-34-53-51-23-11-14-26-58(51)74(60(53)38-43)45-17-4-2-5-18-45/h2-39H,1H3
InChIKeyVOKIFFYNAHTIGR-UHFFFAOYSA-N
XLogP19.34
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.17
LogP ≤ 519.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1ccc2c3ccc(-c4ccccc4C(F)(F)F)cc3c3nc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)sc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4nc3c2c1.
What is the InChIKey of 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?
The InChIKey is VOKIFFYNAHTIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41F3N4S/c1-40-16-8-9-21-47(40)41-28-32-49-50-33-29-42(48-22-10-13-25-57(48)68(69,70)71)37-56(50)63-62(55(49)36-41)72-64-65(73-63)67(44-31-35-54-52-24-12-15-27-59(52)75(61(54)39-44)46-19-6-3-7-20-46)76-66(64)43-30-34-53-51-23-11-14-26-58(51)74(60(53)38-43)45-17-4-2-5-18-45/h2-39H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1003.17 g/mol, XLogP of 19.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158855705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).