4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide

C33H25NO2S — CID 122435829

IUPAC4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2cccc(-c3ccc(N4c5ccccc5CCCc5ccccc54)cc3)c21
InChIInChI=1S/C33H25NO2S/c35-37(36)32-18-6-3-13-28(32)29-15-8-14-27(33(29)37)23-19-21-26(22-20-23)34-30-16-4-1-9-24(30)11-7-12-25-10-2-5-17-31(25)34/h1-6,8-10,13-22H,7,11-12H2
InChIKeyRRCOIBREZVQUQE-UHFFFAOYSA-N
MW499.63 g/mol
LogP8.13
Rot. Bonds2

About 4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide

4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide (PubChem CID 122435829) has the molecular formula C33H25NO2S and a molecular weight of 499.63 g/mol. Its IUPAC name is 4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide
PubChem CID122435829
Molecular FormulaC33H25NO2S
Molecular Weight499.63 g/mol
Exact Mass499.16
IUPAC Name4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2cccc(-c3ccc(N4c5ccccc5CCCc5ccccc54)cc3)c21
InChIInChI=1S/C33H25NO2S/c35-37(36)32-18-6-3-13-28(32)29-15-8-14-27(33(29)37)23-19-21-26(22-20-23)34-30-16-4-1-9-24(30)11-7-12-25-10-2-5-17-31(25)34/h1-6,8-10,13-22H,7,11-12H2
InChIKeyRRCOIBREZVQUQE-UHFFFAOYSA-N
XLogP8.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 145125649
4-(2-phenoxazin-10-ylphenyl)dibenzothiophene 5,5-dioxide
CID 122435618
11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine
CID 100915206
14-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;vanadium
CID 159673552
4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline
CID 59935116
3,7-bis[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2,3-dimethylphenyl]dibenzothiophene 5,5-dioxide
CID 130353621
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CID 170898980
(2Z)-1,1-dioxo-2-[[14-[4-[4-[10-[(Z)-(1,1,3-trioxo-1-benzothiophen-2-ylidene)methyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-yl]phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]methylidene]-1-benzothiophen-3-one
CID 20617930
2-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)dibenzothiophene 5,5-dioxide
CID 139574739
4-[2-[3-[2-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-9-yl]phenyl]dibenzothiophene 5,5-dioxide
CID 118149361
11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-naphthalen-1-yl-10-(4-naphthalen-1-ylphenyl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 59220622
5,5-dioxodibenzothiophene-3,4-diol
CID 54317677

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide (CID 122435829) is 4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccccc2-c2cccc(-c3ccc(N4c5ccccc5CCCc5ccccc54)cc3)c21.
What is the InChIKey of 4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide?
The InChIKey is RRCOIBREZVQUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NO2S/c35-37(36)32-18-6-3-13-28(32)29-15-8-14-27(33(29)37)23-19-21-26(22-20-23)34-30-16-4-1-9-24(30)11-7-12-25-10-2-5-17-31(25)34/h1-6,8-10,13-22H,7,11-12H2.
What are the key properties of 4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide?
4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide has a molecular weight of 499.63 g/mol, XLogP of 8.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)phenyl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 122435829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).