20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C41H23N3S — CID 138640256

IUPAC20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4ccc5sc6ncncc6c5c43)cc21
InChIInChI=1S/C41H23N3S/c1-5-13-32-25(9-1)26-10-2-6-14-33(26)41(32)34-15-7-3-11-27(34)28-18-17-24(21-35(28)41)44-36-16-8-4-12-29(36)30-19-20-37-38(39(30)44)31-22-42-23-43-40(31)45-37/h1-23H
InChIKeyYQLYBWQNFWFMNZ-UHFFFAOYSA-N
MW589.72 g/mol
LogP10.29
Rot. Bonds1

About 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 138640256) has the molecular formula C41H23N3S and a molecular weight of 589.72 g/mol. Its IUPAC name is 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
PubChem CID138640256
Molecular FormulaC41H23N3S
Molecular Weight589.72 g/mol
Exact Mass589.16
IUPAC Name20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4ccc5sc6ncncc6c5c43)cc21
InChIInChI=1S/C41H23N3S/c1-5-13-32-25(9-1)26-10-2-6-14-33(26)41(32)34-15-7-3-11-27(34)28-18-17-24(21-35(28)41)44-36-16-8-4-12-29(36)30-19-20-37-38(39(30)44)31-22-42-23-43-40(31)45-37/h1-23H
InChIKeyYQLYBWQNFWFMNZ-UHFFFAOYSA-N
XLogP10.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 138639905
20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 138639920
21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138639353
18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 138640710
9-dibenzothiophen-2-yl-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-dibenzothiophen-4-yl-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(9,9'-spirobi[fluorene]-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 161343904
9-(7'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)carbazole
CID 171736760
12-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 88886982
12-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-(11-phenylindolo[2,3-a]carbazol-12-yl)-9,9'-spirobi[fluorene]-2'-yl]-11-phenylindolo[2,3-a]carbazole
CID 88886983
9-dibenzothiophen-2-yl-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138639609
21-triphenylen-2-yl-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640278
12-[4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 142355834
9-[4-(2'-carbazol-9-yl-9,9'-spirobi[fluorene]-2-yl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]carbazole
CID 88886986

Frequently Asked Questions

What is the IUPAC name of 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The IUPAC name of 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 138640256) is 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.
What is the SMILES notation for 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The canonical SMILES for 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4ccc5sc6ncncc6c5c43)cc21.
What is the InChIKey of 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The InChIKey is YQLYBWQNFWFMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3S/c1-5-13-32-25(9-1)26-10-2-6-14-33(26)41(32)34-15-7-3-11-27(34)28-18-17-24(21-35(28)41)44-36-16-8-4-12-29(36)30-19-20-37-38(39(30)44)31-22-42-23-43-40(31)45-37/h1-23H.
What are the key properties of 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 589.72 g/mol, XLogP of 10.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 138640256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).