3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide

C56H46N2O2S — CID 130353621

IUPAC3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide
SMILESCc1c(-c2ccc3c(c2)S(=O)(=O)c2cc(-c4ccc(N5c6ccccc6CCc6ccccc65)c(C)c4C)ccc2-3)ccc(N2c3ccccc3CCc3ccccc32)c1C
InChIInChI=1S/C56H46N2O2S/c1-35-37(3)49(57-51-17-9-5-13-39(51)21-22-40-14-6-10-18-52(40)57)31-29-45(35)43-25-27-47-48-28-26-44(34-56(48)61(59,60)55(47)33-43)46-30-32-50(38(4)36(46)2)58-53-19-11-7-15-41(53)23-24-42-16-8-12-20-54(42)58/h5-20,25-34H,21-24H2,1-4H3
InChIKeyCJWIBGLVYJXWHI-UHFFFAOYSA-N
MW811.06 g/mol
LogP14.20
Rot. Bonds4

About 3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide

3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide (PubChem CID 130353621) has the molecular formula C56H46N2O2S and a molecular weight of 811.06 g/mol. Its IUPAC name is 3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide
PubChem CID130353621
Molecular FormulaC56H46N2O2S
Molecular Weight811.06 g/mol
Exact Mass810.33
IUPAC Name3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide
SMILESCc1c(-c2ccc3c(c2)S(=O)(=O)c2cc(-c4ccc(N5c6ccccc6CCc6ccccc65)c(C)c4C)ccc2-3)ccc(N2c3ccccc3CCc3ccccc32)c1C
InChIInChI=1S/C56H46N2O2S/c1-35-37(3)49(57-51-17-9-5-13-39(51)21-22-40-14-6-10-18-52(40)57)31-29-45(35)43-25-27-47-48-28-26-44(34-56(48)61(59,60)55(47)33-43)46-30-32-50(38(4)36(46)2)58-53-19-11-7-15-41(53)23-24-42-16-8-12-20-54(42)58/h5-20,25-34H,21-24H2,1-4H3
InChIKeyCJWIBGLVYJXWHI-UHFFFAOYSA-N
XLogP14.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.06
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide (CID 130353621) is 3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide is Cc1c(-c2ccc3c(c2)S(=O)(=O)c2cc(-c4ccc(N5c6ccccc6CCc6ccccc65)c(C)c4C)ccc2-3)ccc(N2c3ccccc3CCc3ccccc32)c1C.
What is the InChIKey of 3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide?
The InChIKey is CJWIBGLVYJXWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N2O2S/c1-35-37(3)49(57-51-17-9-5-13-39(51)21-22-40-14-6-10-18-52(40)57)31-29-45(35)43-25-27-47-48-28-26-44(34-56(48)61(59,60)55(47)33-43)46-30-32-50(38(4)36(46)2)58-53-19-11-7-15-41(53)23-24-42-16-8-12-20-54(42)58/h5-20,25-34H,21-24H2,1-4H3.
What are the key properties of 3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide?
3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide has a molecular weight of 811.06 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 130353621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).