7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine

C46H30N4S — CID 150190693

IUPAC7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine
SMILESC1=Nc2ccccc2Sc2cccc(-c3cccc(-c4cccc(-c5ccc(-c6cc(-c7ccncc7)nc(-c7ccncc7)c6)cc5)c4)c3)c21
InChIInChI=1S/C46H30N4S/c1-2-12-46-42(11-1)49-30-41-40(10-5-13-45(41)51-46)38-9-4-8-37(27-38)36-7-3-6-35(26-36)31-14-16-32(17-15-31)39-28-43(33-18-22-47-23-19-33)50-44(29-39)34-20-24-48-25-21-34/h1-30H
InChIKeyFNJHYQITMIZORW-UHFFFAOYSA-N
MW670.84 g/mol
LogP12.09
Rot. Bonds6

About 7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine

7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine (PubChem CID 150190693) has the molecular formula C46H30N4S and a molecular weight of 670.84 g/mol. Its IUPAC name is 7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine
PubChem CID150190693
Molecular FormulaC46H30N4S
Molecular Weight670.84 g/mol
Exact Mass670.22
IUPAC Name7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine
SMILESC1=Nc2ccccc2Sc2cccc(-c3cccc(-c4cccc(-c5ccc(-c6cc(-c7ccncc7)nc(-c7ccncc7)c6)cc5)c4)c3)c21
InChIInChI=1S/C46H30N4S/c1-2-12-46-42(11-1)49-30-41-40(10-5-13-45(41)51-46)38-9-4-8-37(27-38)36-7-3-6-35(26-36)31-14-16-32(17-15-31)39-28-43(33-18-22-47-23-19-33)50-44(29-39)34-20-24-48-25-21-34/h1-30H
InChIKeyFNJHYQITMIZORW-UHFFFAOYSA-N
XLogP12.09
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine
CID 151898357
4-[2-[3-[4-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-2,6-diphenylpyridine;4-[3-[2-[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-5-pyridin-4-ylphenyl]pyridine;4-[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 158285633
4-[2-[4-(3,5-diphenylphenyl)phenyl]phenyl]-2,6-diphenylpyridine;2-[2-[3-(3,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[2-[3-[4-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-2,6-diphenylpyridine;2-[3-[4-[4-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;4-[2-[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine;4-[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 158423872
bis(4-[4-[3-[4-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyridine);2-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyridine;4-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 161135007
2,4-diphenyl-6-[3-[3-[6-phenyl-4-(3-pyridin-4-ylphenyl)-2-pyridinyl]phenyl]phenyl]-1,3,5-triazine
CID 175141868
2-(3-phenanthren-3-yl-5-pyridin-4-ylphenyl)-4,6-diphenylpyridine
CID 122415977
2,6-diphenyl-4-[3-(3-phenylphenyl)phenyl]pyridine
CID 58943255
2-phenyl-4,6-bis[3-phenyl-5-(4-phenylphenyl)phenyl]pyridine
CID 121311684
2,4-diphenyl-6-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)pyridine
CID 118582495
2,4-diphenyl-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 165168331
2,6-bis(3-naphthalen-1-ylphenyl)-4-[4-(3-naphthalen-1-ylphenyl)phenyl]pyridine
CID 118901430
4-(3-phenylphenyl)-2-[4-[2-[3-[2-[4-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 153434672

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine?
The IUPAC name of 7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine (CID 150190693) is 7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine?
The canonical SMILES for 7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine is C1=Nc2ccccc2Sc2cccc(-c3cccc(-c4cccc(-c5ccc(-c6cc(-c7ccncc7)nc(-c7ccncc7)c6)cc5)c4)c3)c21.
What is the InChIKey of 7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine?
The InChIKey is FNJHYQITMIZORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4S/c1-2-12-46-42(11-1)49-30-41-40(10-5-13-45(41)51-46)38-9-4-8-37(27-38)36-7-3-6-35(26-36)31-14-16-32(17-15-31)39-28-43(33-18-22-47-23-19-33)50-44(29-39)34-20-24-48-25-21-34/h1-30H.
What are the key properties of 7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine?
7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine has a molecular weight of 670.84 g/mol, XLogP of 12.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 150190693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).