4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile

C37H23N3S — CID 163875921

IUPAC4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc4C34c3ccccc3-c3ccccc34)nc2)cc1
InChIInChI=1S/C37H23N3S/c38-23-25-17-19-26(20-18-25)27-21-22-36(39-24-27)40-33-14-6-8-16-35(33)41-34-15-7-5-13-32(34)37(40)30-11-3-1-9-28(30)29-10-2-4-12-31(29)37/h1-22,24H
InChIKeyPOVINOWTNVSAJU-UHFFFAOYSA-N
MW541.68 g/mol
LogP9.20
Rot. Bonds2

About 4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile

4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile (PubChem CID 163875921) has the molecular formula C37H23N3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile
PubChem CID163875921
Molecular FormulaC37H23N3S
Molecular Weight541.68 g/mol
Exact Mass541.16
IUPAC Name4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc4C34c3ccccc3-c3ccccc34)nc2)cc1
InChIInChI=1S/C37H23N3S/c38-23-25-17-19-26(20-18-25)27-21-22-36(39-24-27)40-33-14-6-8-16-35(33)41-34-15-7-5-13-32(34)37(40)30-11-3-1-9-28(30)29-10-2-4-12-31(29)37/h1-22,24H
InChIKeyPOVINOWTNVSAJU-UHFFFAOYSA-N
XLogP9.20
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-phenothiazin-10-ylphenyl)pyridine-2-carbonitrile
CID 146538293
4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362830
4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 139476222
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204
4-(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]-10'-ylpyrimidin-5-yl)benzonitrile
CID 130268496
4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile
CID 139476897
4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile
CID 146362836
7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 146362213
4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile
CID 67472777
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile
CID 146362829

Frequently Asked Questions

What is the IUPAC name of 4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile?
The IUPAC name of 4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile (CID 163875921) is 4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile.
What is the SMILES notation for 4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile?
The canonical SMILES for 4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile is N#Cc1ccc(-c2ccc(N3c4ccccc4Sc4ccccc4C34c3ccccc3-c3ccccc34)nc2)cc1.
What is the InChIKey of 4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile?
The InChIKey is POVINOWTNVSAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3S/c38-23-25-17-19-26(20-18-25)27-21-22-36(39-24-27)40-33-14-6-8-16-35(33)41-34-15-7-5-13-32(34)37(40)30-11-3-1-9-28(30)29-10-2-4-12-31(29)37/h1-22,24H.
What are the key properties of 4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile?
4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile has a molecular weight of 541.68 g/mol, XLogP of 9.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-spiro[benzo[b][1,4]benzothiazepine-6,9'-fluorene]-5-yl-3-pyridinyl)benzonitrile is sourced from PubChem (CID 163875921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).