8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one

C37H19F2NO2S — CID 164758794

IUPAC8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one
SMILESO=c1c2ccc(-c3ccccc3)cc2oc2cc3sc4c(-n5c6ccc(F)cc6c6cc(F)ccc65)cccc4c3cc12
InChIInChI=1S/C37H19F2NO2S/c38-22-10-13-30-26(16-22)27-17-23(39)11-14-31(27)40(30)32-8-4-7-24-28-18-29-34(19-35(28)43-37(24)32)42-33-15-21(9-12-25(33)36(29)41)20-5-2-1-3-6-20/h1-19H
InChIKeyZZGABESYHTWZOY-UHFFFAOYSA-N
MW579.63 g/mol
LogP10.36
Rot. Bonds2

About 8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one

8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one (PubChem CID 164758794) has the molecular formula C37H19F2NO2S and a molecular weight of 579.63 g/mol. Its IUPAC name is 8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one.

Molecular Properties

Compound Name8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one
PubChem CID164758794
Molecular FormulaC37H19F2NO2S
Molecular Weight579.63 g/mol
Exact Mass579.11
IUPAC Name8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one
SMILESO=c1c2ccc(-c3ccccc3)cc2oc2cc3sc4c(-n5c6ccc(F)cc6c6cc(F)ccc65)cccc4c3cc12
InChIInChI=1S/C37H19F2NO2S/c38-22-10-13-30-26(16-22)27-17-23(39)11-14-31(27)40(30)32-8-4-7-24-28-18-29-34(19-35(28)43-37(24)32)42-33-15-21(9-12-25(33)36(29)41)20-5-2-1-3-6-20/h1-19H
InChIKeyZZGABESYHTWZOY-UHFFFAOYSA-N
XLogP10.36
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one?
The IUPAC name of 8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one (CID 164758794) is 8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one.
What is the SMILES notation for 8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one?
The canonical SMILES for 8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one is O=c1c2ccc(-c3ccccc3)cc2oc2cc3sc4c(-n5c6ccc(F)cc6c6cc(F)ccc65)cccc4c3cc12.
What is the InChIKey of 8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one?
The InChIKey is ZZGABESYHTWZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19F2NO2S/c38-22-10-13-30-26(16-22)27-17-23(39)11-14-31(27)40(30)32-8-4-7-24-28-18-29-34(19-35(28)43-37(24)32)42-33-15-21(9-12-25(33)36(29)41)20-5-2-1-3-6-20/h1-19H.
What are the key properties of 8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one?
8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one has a molecular weight of 579.63 g/mol, XLogP of 10.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,6-difluorocarbazol-9-yl)-17-phenyl-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-21-one is sourced from PubChem (CID 164758794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).