4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile

C49H28N2S — CID 134576116

IUPAC4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4c3ccc3c4sc4ccccc43)cn2)cc1
InChIInChI=1S/C49H28N2S/c50-28-30-17-19-31(20-18-30)45-26-22-33(29-51-45)32-21-23-37-35-10-2-1-9-34(35)36-11-3-6-14-41(36)49(44(37)27-32)42-15-7-4-13-40(42)47-43(49)25-24-39-38-12-5-8-16-46(38)52-48(39)47/h1-27,29H
InChIKeyVTAQZIIDDGUKLD-UHFFFAOYSA-N
MW676.84 g/mol
LogP12.67
Rot. Bonds2

About 4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile

4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile (PubChem CID 134576116) has the molecular formula C49H28N2S and a molecular weight of 676.84 g/mol. Its IUPAC name is 4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile.

Molecular Properties

Compound Name4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile
PubChem CID134576116
Molecular FormulaC49H28N2S
Molecular Weight676.84 g/mol
Exact Mass676.20
IUPAC Name4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4c3ccc3c4sc4ccccc43)cn2)cc1
InChIInChI=1S/C49H28N2S/c50-28-30-17-19-31(20-18-30)45-26-22-33(29-51-45)32-21-23-37-35-10-2-1-9-34(35)36-11-3-6-14-41(36)49(44(37)27-32)42-15-7-4-13-40(42)47-43(49)25-24-39-38-12-5-8-16-46(38)52-48(39)47/h1-27,29H
InChIKeyVTAQZIIDDGUKLD-UHFFFAOYSA-N
XLogP12.67
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.84
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573512
CID 129022961
CID 129022961
N,N-bis(4-phenylphenyl)spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 130462449
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazine
CID 153287666
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 153284100
4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-11-yl]benzonitrile
CID 147588893
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
4-[6-(4-pyridin-2-ylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidin-4-yl]benzonitrile
CID 130268414
4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile
CID 139381762
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 142491145
4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,2-dioxaborolane
CID 147965610
4-[4-(4-pyridin-2-ylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidin-2-yl]benzonitrile
CID 130268345

Frequently Asked Questions

What is the IUPAC name of 4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile?
The IUPAC name of 4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile (CID 134576116) is 4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile.
What is the SMILES notation for 4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile?
The canonical SMILES for 4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4c3ccc3c4sc4ccccc43)cn2)cc1.
What is the InChIKey of 4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile?
The InChIKey is VTAQZIIDDGUKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2S/c50-28-30-17-19-31(20-18-30)45-26-22-33(29-51-45)32-21-23-37-35-10-2-1-9-34(35)36-11-3-6-14-41(36)49(44(37)27-32)42-15-7-4-13-40(42)47-43(49)25-24-39-38-12-5-8-16-46(38)52-48(39)47/h1-27,29H.
What are the key properties of 4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile?
4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile has a molecular weight of 676.84 g/mol, XLogP of 12.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-2-pyridinyl)benzonitrile is sourced from PubChem (CID 134576116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).