2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine

C44H34N4O4S2 — CID 11614691

IUPAC2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccc(CCc4ccc(C5=Nc6ccccc6SC(c6ccc([N+](=O)[O-])cc6)C5)cc4)cc3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C44H34N4O4S2/c49-47(50)35-23-19-33(20-24-35)43-27-39(45-37-5-1-3-7-41(37)53-43)31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)40-28-44(34-21-25-36(26-22-34)48(51)52)54-42-8-4-2-6-38(42)46-40/h1-8,11-26,43-44H,9-10,27-28H2
InChIKeyZQFMUTHWARFPKC-UHFFFAOYSA-N
MW746.91 g/mol
LogP12.00
Rot. Bonds9

About 2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine

2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine (PubChem CID 11614691) has the molecular formula C44H34N4O4S2 and a molecular weight of 746.91 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
PubChem CID11614691
Molecular FormulaC44H34N4O4S2
Molecular Weight746.91 g/mol
Exact Mass746.20
IUPAC Name2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccc(CCc4ccc(C5=Nc6ccccc6SC(c6ccc([N+](=O)[O-])cc6)C5)cc4)cc3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C44H34N4O4S2/c49-47(50)35-23-19-33(20-24-35)43-27-39(45-37-5-1-3-7-41(37)53-43)31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)40-28-44(34-21-25-36(26-22-34)48(51)52)54-42-8-4-2-6-38(42)46-40/h1-8,11-26,43-44H,9-10,27-28H2
InChIKeyZQFMUTHWARFPKC-UHFFFAOYSA-N
XLogP12.00
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 14225908
2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11721804
4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728663
6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
CID 135896769
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
CID 10939194
(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 1358978
(2R)-4-(4-nitrophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 7164462
N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide
CID 2728667
(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 1185816
(5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 8006961
4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 136700365

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine (CID 11614691) is 2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine is O=[N+]([O-])c1ccc(C2CC(c3ccc(CCc4ccc(C5=Nc6ccccc6SC(c6ccc([N+](=O)[O-])cc6)C5)cc4)cc3)=Nc3ccccc3S2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is ZQFMUTHWARFPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4O4S2/c49-47(50)35-23-19-33(20-24-35)43-27-39(45-37-5-1-3-7-41(37)53-43)31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)40-28-44(34-21-25-36(26-22-34)48(51)52)54-42-8-4-2-6-38(42)46-40/h1-8,11-26,43-44H,9-10,27-28H2.
What are the key properties of 2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine?
2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 746.91 g/mol, XLogP of 12.00, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 11614691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).