2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline

C46H30N2S — CID 153348354

IUPAC2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline
SMILESC1=Cc2cc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7nc6-c6ccccc6)cc5)cc4)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C46H30N2S/c1-2-9-37(10-3-1)45-46(48-42-12-6-5-11-41(42)47-45)38-25-22-34(23-26-38)32-16-14-31(15-17-32)33-18-20-35(21-19-33)39-28-29-44-40(30-39)27-24-36-8-4-7-13-43(36)49-44/h1-30H
InChIKeyCPTLHIMKUZMCFN-UHFFFAOYSA-N
MW642.83 g/mol
LogP12.60
Rot. Bonds5

About 2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline

2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline (PubChem CID 153348354) has the molecular formula C46H30N2S and a molecular weight of 642.83 g/mol. Its IUPAC name is 2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline.

Molecular Properties

Compound Name2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline
PubChem CID153348354
Molecular FormulaC46H30N2S
Molecular Weight642.83 g/mol
Exact Mass642.21
IUPAC Name2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline
SMILESC1=Cc2cc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7nc6-c6ccccc6)cc5)cc4)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C46H30N2S/c1-2-9-37(10-3-1)45-46(48-42-12-6-5-11-41(42)47-45)38-25-22-34(23-26-38)32-16-14-31(15-17-32)33-18-20-35(21-19-33)39-28-29-44-40(30-39)27-24-36-8-4-7-13-43(36)49-44/h1-30H
InChIKeyCPTLHIMKUZMCFN-UHFFFAOYSA-N
XLogP12.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 148524334
3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine
CID 139535339
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)quinoxaline
CID 156561648
2-phenyl-3-(3-phenylphenyl)quinoxaline
CID 175058958
2,3-bis(3-phenylphenyl)quinoxaline
CID 154589163
3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215089
4-phenyl-N-(4-phenylphenyl)-N-[4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]quinoxalin-2-yl]phenyl]aniline
CID 58370929
N,3-diphenyl-N-[4-[4-[3-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]quinoxalin-2-yl]phenyl]phenyl]aniline
CID 59702508
CID 164943703
CID 164943703
6'-[4-(2,3-diphenylquinoxalin-6-yl)phenyl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]
CID 162694585
3,7-bis(4-chlorophenyl)-2,8-diphenylpyrazino[2,3-g]quinoxaline
CID 21026465
5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene
CID 118860906

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline?
The IUPAC name of 2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline (CID 153348354) is 2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline.
What is the SMILES notation for 2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline?
The canonical SMILES for 2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline is C1=Cc2cc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7nc6-c6ccccc6)cc5)cc4)cc3)ccc2Sc2ccccc21.
What is the InChIKey of 2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline?
The InChIKey is CPTLHIMKUZMCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S/c1-2-9-37(10-3-1)45-46(48-42-12-6-5-11-41(42)47-45)38-25-22-34(23-26-38)32-16-14-31(15-17-32)33-18-20-35(21-19-33)39-28-29-44-40(30-39)27-24-36-8-4-7-13-43(36)49-44/h1-30H.
What are the key properties of 2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline?
2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline has a molecular weight of 642.83 g/mol, XLogP of 12.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline is sourced from PubChem (CID 153348354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).