11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine

C30H23N3S — CID 140683150

IUPAC11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine
SMILESCc1ccnc(-c2cccc(N3c4ccccc4CSc4ccc(-c5ccccn5)cc43)c2)c1
InChIInChI=1S/C30H23N3S/c1-21-14-16-32-27(17-21)22-8-6-9-25(18-22)33-28-11-3-2-7-24(28)20-34-30-13-12-23(19-29(30)33)26-10-4-5-15-31-26/h2-19H,20H2,1H3
InChIKeyDMODHPWNFFRMIC-UHFFFAOYSA-N
MW457.60 g/mol
LogP8.19
Rot. Bonds3

About 11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine

11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine (PubChem CID 140683150) has the molecular formula C30H23N3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine.

Molecular Properties

Compound Name11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine
PubChem CID140683150
Molecular FormulaC30H23N3S
Molecular Weight457.60 g/mol
Exact Mass457.16
IUPAC Name11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine
SMILESCc1ccnc(-c2cccc(N3c4ccccc4CSc4ccc(-c5ccccn5)cc43)c2)c1
InChIInChI=1S/C30H23N3S/c1-21-14-16-32-27(17-21)22-8-6-9-25(18-22)33-28-11-3-2-7-24(28)20-34-30-13-12-23(19-29(30)33)26-10-4-5-15-31-26/h2-19H,20H2,1H3
InChIKeyDMODHPWNFFRMIC-UHFFFAOYSA-N
XLogP8.19
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
CID 140683050
11-[3-(4-tert-butyl-2-pyridinyl)phenyl]-2-(4-methyl-2-pyridinyl)benzo[b][1]benzazepine
CID 140683037
9-isoquinolin-3-yl-11-(3-pyridin-2-ylphenyl)-6H-benzo[c][1,5]benzoxazepine
CID 140683604
8,14-diphenyl-4,18-dipyridin-2-yl-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 156629748
10-(3-pyridin-2-ylphenyl)-2-(1-pyridin-2-ylsilinan-1-yl)phenothiazine
CID 140716641
4-methyl-2-(4-methyl-2-pyridinyl)pyridine;2-pyridin-2-ylpyridine
CID 158258168
4-methyl-2-pyridin-2-ylpyridine
CID 11019291
2-(5-methyl-1,5-dihydropyrazol-2-yl)-11-(3-pyridin-2-ylphenyl)benzo[b][1]benzazepine
CID 162498306
silver bis(4-methyl-2-phenylpyridine)
CID 140722040
4-methyl-2-pyridin-2-ylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 59651145
2-(4-methyl-2-pyridinyl)-6-pyridin-2-ylpyridine
CID 66821845
11-(4-phenylpyrazol-1-yl)-14-(3-pyridin-2-ylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 140683539

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine?
The IUPAC name of 11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine (CID 140683150) is 11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine.
What is the SMILES notation for 11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine?
The canonical SMILES for 11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine is Cc1ccnc(-c2cccc(N3c4ccccc4CSc4ccc(-c5ccccn5)cc43)c2)c1.
What is the InChIKey of 11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine?
The InChIKey is DMODHPWNFFRMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3S/c1-21-14-16-32-27(17-21)22-8-6-9-25(18-22)33-28-11-3-2-7-24(28)20-34-30-13-12-23(19-29(30)33)26-10-4-5-15-31-26/h2-19H,20H2,1H3.
What are the key properties of 11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine?
11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine has a molecular weight of 457.60 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridin-2-yl-6H-benzo[c][1,5]benzothiazepine is sourced from PubChem (CID 140683150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).