24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene

C46H26N2S — CID 164836819

IUPAC24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-n3c4ccccc4c4c5ccncc5c5sc6ccccc6c5c43)ccc21
InChIInChI=1S/C46H26N2S/c1-6-16-36-28(11-1)29-12-2-7-17-37(29)46(36)38-18-8-3-13-30(38)34-25-27(21-22-39(34)46)48-40-19-9-4-14-32(40)42-31-23-24-47-26-35(31)45-43(44(42)48)33-15-5-10-20-41(33)49-45/h1-26H
InChIKeyREEPCVKGQQYHHA-UHFFFAOYSA-N
MW638.80 g/mol
LogP12.04
Rot. Bonds1

About 24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene

24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene (PubChem CID 164836819) has the molecular formula C46H26N2S and a molecular weight of 638.80 g/mol. Its IUPAC name is 24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene.

Molecular Properties

Compound Name24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
PubChem CID164836819
Molecular FormulaC46H26N2S
Molecular Weight638.80 g/mol
Exact Mass638.18
IUPAC Name24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-n3c4ccccc4c4c5ccncc5c5sc6ccccc6c5c43)ccc21
InChIInChI=1S/C46H26N2S/c1-6-16-36-28(11-1)29-12-2-7-17-37(29)46(36)38-18-8-3-13-30(38)34-25-27(21-22-39(34)46)48-40-19-9-4-14-32(40)42-31-23-24-47-26-35(31)45-43(44(42)48)33-15-5-10-20-41(33)49-45/h1-26H
InChIKeyREEPCVKGQQYHHA-UHFFFAOYSA-N
XLogP12.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene with MolForge

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Related Compounds

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
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
24-(2-phenylquinazolin-4-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
CID 164836810
9-pyridin-3-yl-18,21-dithia-9-azaheptacyclo[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 118635075
21-phenyl-9-pyridin-3-yl-18-thia-9,21-diazaheptacyclo[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 118634998
19-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-3-(9,9'-spirobi[fluorene]-2-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 87414565
5-(5'-phenylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]-3'-yl)-[1]benzothiolo[3,2-c]carbazole
CID 90057155
24-[6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)naphthalen-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 129038150
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
3'-carbazol-9-ylspiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one
CID 164757627
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
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

Frequently Asked Questions

What is the IUPAC name of 24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?
The IUPAC name of 24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene (CID 164836819) is 24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene.
What is the SMILES notation for 24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?
The canonical SMILES for 24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-n3c4ccccc4c4c5ccncc5c5sc6ccccc6c5c43)ccc21.
What is the InChIKey of 24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?
The InChIKey is REEPCVKGQQYHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2S/c1-6-16-36-28(11-1)29-12-2-7-17-37(29)46(36)38-18-8-3-13-30(38)34-25-27(21-22-39(34)46)48-40-19-9-4-14-32(40)42-31-23-24-47-26-35(31)45-43(44(42)48)33-15-5-10-20-41(33)49-45/h1-26H.
What are the key properties of 24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene?
24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene has a molecular weight of 638.80 g/mol, XLogP of 12.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 164836819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).