10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide

C44H30O3S — CID 121441671

IUPAC10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
SMILESO=S1(=O)Cc2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2-c2cc(-c3ccc4oc5ccccc5c4c3)ccc2C1
InChIInChI=1S/C44H30O3S/c45-48(46)27-34-16-15-32(33-18-20-44-42(26-33)40-13-7-8-14-43(40)47-44)25-41(34)39-19-17-31(21-38(39)28-48)37-23-35(29-9-3-1-4-10-29)22-36(24-37)30-11-5-2-6-12-30/h1-26H,27-28H2
InChIKeyDPJXEKXMKLETLB-UHFFFAOYSA-N
MW638.79 g/mol
LogP11.35
Rot. Bonds4

About 10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide

10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide (PubChem CID 121441671) has the molecular formula C44H30O3S and a molecular weight of 638.79 g/mol. Its IUPAC name is 10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide.

Molecular Properties

Compound Name10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
PubChem CID121441671
Molecular FormulaC44H30O3S
Molecular Weight638.79 g/mol
Exact Mass638.19
IUPAC Name10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
SMILESO=S1(=O)Cc2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2-c2cc(-c3ccc4oc5ccccc5c4c3)ccc2C1
InChIInChI=1S/C44H30O3S/c45-48(46)27-34-16-15-32(33-18-20-44-42(26-33)40-13-7-8-14-43(40)47-44)25-41(34)39-19-17-31(21-38(39)28-48)37-23-35(29-9-3-1-4-10-29)22-36(24-37)30-11-5-2-6-12-30/h1-26H,27-28H2
InChIKeyDPJXEKXMKLETLB-UHFFFAOYSA-N
XLogP11.35
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,10-di(dibenzofuran-2-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
CID 121441711
10-dibenzofuran-4-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
CID 121441666
3,10-di(dibenzofuran-1-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
CID 121441662
10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
CID 140727871
2,10-bis(3-phenylphenyl)-7H-fluoreno[2,3-b][1]benzofuran
CID 129231087
10-dibenzofuran-2-yl-3-(2,6-diphenyl-4-pyridinyl)-6-phenyl-5,7-dihydrobenzo[d][2]benzazepine
CID 121441987
2-(2,6,7-triphenyl-9H-fluoren-3-yl)dibenzofuran
CID 158711757
10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441869
4-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzoxepin-2-yl)-2,6-diphenylpyridine
CID 121441625
2-(4-iodo-3,5-diphenylphenyl)dibenzofuran
CID 177108172
3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-5-pyridin-3-ylphenyl]pyridine;3-[3-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-5-pyridin-3-ylphenyl]pyridine;3-[3-[10-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]-5-pyridin-3-ylphenyl]pyridine;3-[3-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-5-pyridin-3-ylphenyl]pyridine
CID 162050726
4-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;4-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;4-(10-dibenzofuran-3-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;4-[10-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-3-yl]-2,6-diphenylpyridine
CID 160901581

Frequently Asked Questions

What is the IUPAC name of 10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The IUPAC name of 10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide (CID 121441671) is 10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide.
What is the SMILES notation for 10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The canonical SMILES for 10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide is O=S1(=O)Cc2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2-c2cc(-c3ccc4oc5ccccc5c4c3)ccc2C1.
What is the InChIKey of 10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The InChIKey is DPJXEKXMKLETLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O3S/c45-48(46)27-34-16-15-32(33-18-20-44-42(26-33)40-13-7-8-14-43(40)47-44)25-41(34)39-19-17-31(21-38(39)28-48)37-23-35(29-9-3-1-4-10-29)22-36(24-37)30-11-5-2-6-12-30/h1-26H,27-28H2.
What are the key properties of 10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide has a molecular weight of 638.79 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide is sourced from PubChem (CID 121441671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).