3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine

C42H28N2OS — CID 121441507

IUPAC3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4c(c3)-c3cc(-c5cccc6oc7ccccc7c56)ccc3CSC4)c2)c1
InChIInChI=1S/C42H28N2OS/c1-2-10-40-37(8-1)42-36(9-3-11-41(42)45-40)28-13-15-32-26-46-25-31-14-12-27(21-38(31)39(32)22-28)33-18-34(29-6-4-16-43-23-29)20-35(19-33)30-7-5-17-44-24-30/h1-24H,25-26H2
InChIKeyNOSJNHWCLYJLMN-UHFFFAOYSA-N
MW608.77 g/mol
LogP11.46
Rot. Bonds4

About 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine

3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine (PubChem CID 121441507) has the molecular formula C42H28N2OS and a molecular weight of 608.77 g/mol. Its IUPAC name is 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

Compound Name3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
PubChem CID121441507
Molecular FormulaC42H28N2OS
Molecular Weight608.77 g/mol
Exact Mass608.19
IUPAC Name3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4c(c3)-c3cc(-c5cccc6oc7ccccc7c56)ccc3CSC4)c2)c1
InChIInChI=1S/C42H28N2OS/c1-2-10-40-37(8-1)42-36(9-3-11-41(42)45-40)28-13-15-32-26-46-25-31-14-12-27(21-38(31)39(32)22-28)33-18-34(29-6-4-16-43-23-29)20-35(19-33)30-7-5-17-44-24-30/h1-24H,25-26H2
InChIKeyNOSJNHWCLYJLMN-UHFFFAOYSA-N
XLogP11.46
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441614
3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441577
4-(3-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-10-yl)-2,6-diphenylpyridine;3-[3-(3-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine;3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzoxepine;3,10-di(dibenzofuran-1-yl)-5,7-dihydrobenzo[d][2]benzoxepine
CID 162096333
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
2-[3,5-di(dibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130263357
3-[3-(3-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-10-yl)-5-pyridin-3-ylphenyl]pyridine;3-dibenzofuran-1-yl-10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepine;3-dibenzofuran-1-yl-10-(3,5-diphenylphenyl)benzo[d][1,3]benzodioxepine;3,10-di(dibenzofuran-1-yl)benzo[d][1,3]benzodioxepine
CID 161054190
1-[3-[3-[3-(3-dibenzofuran-1-ylphenyl)phenyl]phenyl]phenyl]dibenzofuran
CID 90265769
10-dibenzofuran-4-yl-2-(3,5-dipyridin-3-ylphenyl)-6-phenyl-5,7-dihydrobenzo[d][2]benzazepine
CID 121442006
4-(2-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-10-yl)dibenzofuran
CID 121441519
1-(3-dibenzofuran-1-ylphenyl)dibenzofuran
CID 170213719
4-dibenzofuran-1-yl-2-methyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155603288

Frequently Asked Questions

What is the IUPAC name of 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine?
The IUPAC name of 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine (CID 121441507) is 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine.
What is the SMILES notation for 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine?
The canonical SMILES for 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine is c1cncc(-c2cc(-c3cccnc3)cc(-c3ccc4c(c3)-c3cc(-c5cccc6oc7ccccc7c56)ccc3CSC4)c2)c1.
What is the InChIKey of 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine?
The InChIKey is NOSJNHWCLYJLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2OS/c1-2-10-40-37(8-1)42-36(9-3-11-41(42)45-40)28-13-15-32-26-46-25-31-14-12-27(21-38(31)39(32)22-28)33-18-34(29-6-4-16-43-23-29)20-35(19-33)30-7-5-17-44-24-30/h1-24H,25-26H2.
What are the key properties of 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine?
3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 608.77 g/mol, XLogP of 11.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 121441507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).