3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline

C37H24N2OS — CID 126596643

IUPAC3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline
SMILESNc1cccc(-c2ccc3oc4ccccc4c3c2)c1-n1c2ccccc2c2ccc3sc4c(c3c21)C=CCC=C4
InChIInChI=1S/C37H24N2OS/c38-29-13-8-12-23(22-17-19-32-28(21-22)25-10-5-7-15-31(25)40-32)36(29)39-30-14-6-4-9-24(30)26-18-20-34-35(37(26)39)27-11-2-1-3-16-33(27)41-34/h2-21H,1,38H2
InChIKeyQYRNNEJQWCGGIF-UHFFFAOYSA-N
MW544.68 g/mol
LogP10.58
Rot. Bonds2

About 3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline

3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline (PubChem CID 126596643) has the molecular formula C37H24N2OS and a molecular weight of 544.68 g/mol. Its IUPAC name is 3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline.

Molecular Properties

Compound Name3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline
PubChem CID126596643
Molecular FormulaC37H24N2OS
Molecular Weight544.68 g/mol
Exact Mass544.16
IUPAC Name3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline
SMILESNc1cccc(-c2ccc3oc4ccccc4c3c2)c1-n1c2ccccc2c2ccc3sc4c(c3c21)C=CCC=C4
InChIInChI=1S/C37H24N2OS/c38-29-13-8-12-23(22-17-19-32-28(21-22)25-10-5-7-15-31(25)40-32)36(29)39-30-14-6-4-9-24(30)26-18-20-34-35(37(26)39)27-11-2-1-3-16-33(27)41-34/h2-21H,1,38H2
InChIKeyQYRNNEJQWCGGIF-UHFFFAOYSA-N
XLogP10.58
TPSA44.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline?
The IUPAC name of 3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline (CID 126596643) is 3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline.
What is the SMILES notation for 3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline?
The canonical SMILES for 3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline is Nc1cccc(-c2ccc3oc4ccccc4c3c2)c1-n1c2ccccc2c2ccc3sc4c(c3c21)C=CCC=C4.
What is the InChIKey of 3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline?
The InChIKey is QYRNNEJQWCGGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2OS/c38-29-13-8-12-23(22-17-19-32-28(21-22)25-10-5-7-15-31(25)40-32)36(29)39-30-14-6-4-9-24(30)26-18-20-34-35(37(26)39)27-11-2-1-3-16-33(27)41-34/h2-21H,1,38H2.
What are the key properties of 3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline?
3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline has a molecular weight of 544.68 g/mol, XLogP of 10.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-2-yl-2-(14-thia-3-azapentacyclo[11.8.0.02,10.04,9.015,21]henicosa-1(13),2(10),4,6,8,11,15(21),16,19-nonaen-3-yl)aniline is sourced from PubChem (CID 126596643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).