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

C39H23F3N2S — CID 123694027

IUPAC15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCc1ccnc2c(-c3ccc4c(c3)c3ccccc3n4-c3ccc(C(F)(F)F)cc3)cc3cc4c(cc3c12)sc1ccccc14
InChIInChI=1S/C39H23F3N2S/c1-22-16-17-43-38-30(19-24-20-32-28-7-3-5-9-35(28)45-36(32)21-29(24)37(22)38)23-10-15-34-31(18-23)27-6-2-4-8-33(27)44(34)26-13-11-25(12-14-26)39(40,41)42/h2-21H,1H3
InChIKeyNYVSEPZFFOYWAP-UHFFFAOYSA-N
MW608.69 g/mol
LogP11.85
Rot. Bonds2

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

15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 123694027) has the molecular formula C39H23F3N2S and a molecular weight of 608.69 g/mol. Its IUPAC name is 15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[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 Name15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID123694027
Molecular FormulaC39H23F3N2S
Molecular Weight608.69 g/mol
Exact Mass608.15
IUPAC Name15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCc1ccnc2c(-c3ccc4c(c3)c3ccccc3n4-c3ccc(C(F)(F)F)cc3)cc3cc4c(cc3c12)sc1ccccc14
InChIInChI=1S/C39H23F3N2S/c1-22-16-17-43-38-30(19-24-20-32-28-7-3-5-9-35(28)45-36(32)21-29(24)37(22)38)23-10-15-34-31(18-23)27-6-2-4-8-33(27)44(34)26-13-11-25(12-14-26)39(40,41)42/h2-21H,1H3
InChIKeyNYVSEPZFFOYWAP-UHFFFAOYSA-N
XLogP11.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[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 15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 123694027) is 15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[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 15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[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 15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is Cc1ccnc2c(-c3ccc4c(c3)c3ccccc3n4-c3ccc(C(F)(F)F)cc3)cc3cc4c(cc3c12)sc1ccccc14.
What is the InChIKey of 15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[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 NYVSEPZFFOYWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23F3N2S/c1-22-16-17-43-38-30(19-24-20-32-28-7-3-5-9-35(28)45-36(32)21-29(24)37(22)38)23-10-15-34-31(18-23)27-6-2-4-8-33(27)44(34)26-13-11-25(12-14-26)39(40,41)42/h2-21H,1H3.
What are the key properties of 15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[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 608.69 g/mol, XLogP of 11.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[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 123694027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).