20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C37H20F3N3S — CID 123703510

IUPAC20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESFC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6c(cc5c5nccnc45)sc4ccccc46)ccc32)cc1
InChIInChI=1S/C37H20F3N3S/c38-37(39,40)23-10-12-24(13-11-23)43-31-7-3-1-5-25(31)29-17-21(9-14-32(29)43)27-18-22-19-30-26-6-2-4-8-33(26)44-34(30)20-28(22)36-35(27)41-15-16-42-36/h1-20H
InChIKeyLKAKYEJJDJANSJ-UHFFFAOYSA-N
MW595.65 g/mol
LogP10.93
Rot. Bonds2

About 20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 123703510) has the molecular formula C37H20F3N3S and a molecular weight of 595.65 g/mol. Its IUPAC name is 20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID123703510
Molecular FormulaC37H20F3N3S
Molecular Weight595.65 g/mol
Exact Mass595.13
IUPAC Name20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESFC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6c(cc5c5nccnc45)sc4ccccc46)ccc32)cc1
InChIInChI=1S/C37H20F3N3S/c38-37(39,40)23-10-12-24(13-11-23)43-31-7-3-1-5-25(31)29-17-21(9-14-32(29)43)27-18-22-19-30-26-6-2-4-8-33(26)44-34(30)20-28(22)36-35(27)41-15-16-42-36/h1-20H
InChIKeyLKAKYEJJDJANSJ-UHFFFAOYSA-N
XLogP10.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 123703510) is 20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is FC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6c(cc5c5nccnc45)sc4ccccc46)ccc32)cc1.
What is the InChIKey of 20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is LKAKYEJJDJANSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F3N3S/c38-37(39,40)23-10-12-24(13-11-23)43-31-7-3-1-5-25(31)29-17-21(9-14-32(29)43)27-18-22-19-30-26-6-2-4-8-33(26)44-34(30)20-28(22)36-35(27)41-15-16-42-36/h1-20H.
What are the key properties of 20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 595.65 g/mol, XLogP of 10.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 123703510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).