2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C47H31N3S — CID 148524334

IUPAC2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESC1=Cc2cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C47H31N3S/c1-3-9-32(10-4-1)34-15-22-38(23-16-34)45-48-46(39-24-17-35(18-25-39)33-11-5-2-6-12-33)50-47(49-45)40-26-19-36(20-27-40)41-29-30-44-42(31-41)28-21-37-13-7-8-14-43(37)51-44/h1-31H
InChIKeyMPANWMWHPKEEHH-UHFFFAOYSA-N
MW669.85 g/mol
LogP12.51
Rot. Bonds6

About 2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 148524334) has the molecular formula C47H31N3S and a molecular weight of 669.85 g/mol. Its IUPAC name is 2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID148524334
Molecular FormulaC47H31N3S
Molecular Weight669.85 g/mol
Exact Mass669.22
IUPAC Name2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESC1=Cc2cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C47H31N3S/c1-3-9-32(10-4-1)34-15-22-38(23-16-34)45-48-46(39-24-17-35(18-25-39)33-11-5-2-6-12-33)50-47(49-45)40-26-19-36(20-27-40)41-29-30-44-42(31-41)28-21-37-13-7-8-14-43(37)51-44/h1-31H
InChIKeyMPANWMWHPKEEHH-UHFFFAOYSA-N
XLogP12.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline
CID 153348354
3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine
CID 139535339
2,4-bis[4-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 166571194
2-[3-[3-[3-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[3-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 163754127
2,4-bis(4-phenylphenyl)-6-[3-[3-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-bis(4-phenylphenyl)-6-[3-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 158245493
2,4-bis(3-phenylphenyl)-6-[3-[3-[3-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-bis(3-phenylphenyl)-6-[3-[3-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-bis(3-phenylphenyl)-6-[3-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 158915777
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052596
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052337
2,4-diphenyl-6-[3-[3-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 162203388
2,4-bis(3-phenylphenyl)-6-[3-[3-[3-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2-[3-[3-[3-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158062871
2-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 18787948
2,4-diphenyl-6-[4-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 166737815

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 148524334) is 2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is C1=Cc2cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)ccc2Sc2ccccc21.
What is the InChIKey of 2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is MPANWMWHPKEEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3S/c1-3-9-32(10-4-1)34-15-22-38(23-16-34)45-48-46(39-24-17-35(18-25-39)33-11-5-2-6-12-33)50-47(49-45)40-26-19-36(20-27-40)41-29-30-44-42(31-41)28-21-37-13-7-8-14-43(37)51-44/h1-31H.
What are the key properties of 2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 669.85 g/mol, XLogP of 12.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 148524334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).