10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide

C39H24N2O3S — CID 140727871

IUPAC10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CS(=O)(=O)Cc1ccc(-c3ccc4oc5ccccc5c4c3)cc1-2
InChIInChI=1S/C39H24N2O3S/c1-40-28-13-16-37-34(21-28)31-6-2-4-8-36(31)41(37)29-14-15-30-27(18-29)23-45(42,43)22-26-11-10-24(19-33(26)30)25-12-17-39-35(20-25)32-7-3-5-9-38(32)44-39/h2-21H,22-23H2
InChIKeyBUZDKVGKOARINY-UHFFFAOYSA-N
MW600.70 g/mol
LogP10.00
Rot. Bonds2

About 10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide

10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide (PubChem CID 140727871) has the molecular formula C39H24N2O3S and a molecular weight of 600.70 g/mol. Its IUPAC name is 10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide.

Molecular Properties

Compound Name10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
PubChem CID140727871
Molecular FormulaC39H24N2O3S
Molecular Weight600.70 g/mol
Exact Mass600.15
IUPAC Name10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CS(=O)(=O)Cc1ccc(-c3ccc4oc5ccccc5c4c3)cc1-2
InChIInChI=1S/C39H24N2O3S/c1-40-28-13-16-37-34(21-28)31-6-2-4-8-36(31)41(37)29-14-15-30-27(18-29)23-45(42,43)22-26-11-10-24(19-33(26)30)25-12-17-39-35(20-25)32-7-3-5-9-38(32)44-39/h2-21H,22-23H2
InChIKeyBUZDKVGKOARINY-UHFFFAOYSA-N
XLogP10.00
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

10-dibenzofuran-3-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
CID 140727967
bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole
CID 160534888
9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzoxepin-3-yl)carbazole
CID 121441526
9-dibenzofuran-2-yl-3-(9,10-dihydrophenanthren-3-yl)carbazole
CID 129200556
9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)carbazole
CID 121441427
2,10-di(dibenzofuran-2-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
CID 121441711
9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole;9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole;9-(10-dibenzofuran-3-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole;9-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-3-isocyanocarbazole
CID 159458201
9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile
CID 140727916
10-dibenzofuran-2-yl-3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
CID 121441671
9-[8-[6-(8-carbazol-9-yldibenzofuran-2-yl)-9H-fluoren-3-yl]dibenzofuran-2-yl]carbazole
CID 143456606
3-dibenzofuran-2-yl-9-dibenzofuran-3-ylcarbazole
CID 118504725
3-(10-anthracen-9-ylanthracen-9-yl)-9-dibenzofuran-2-yl-6-isocyanocarbazole
CID 123833694

Frequently Asked Questions

What is the IUPAC name of 10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The IUPAC name of 10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide (CID 140727871) is 10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide.
What is the SMILES notation for 10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The canonical SMILES for 10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)CS(=O)(=O)Cc1ccc(-c3ccc4oc5ccccc5c4c3)cc1-2.
What is the InChIKey of 10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The InChIKey is BUZDKVGKOARINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O3S/c1-40-28-13-16-37-34(21-28)31-6-2-4-8-36(31)41(37)29-14-15-30-27(18-29)23-45(42,43)22-26-11-10-24(19-33(26)30)25-12-17-39-35(20-25)32-7-3-5-9-38(32)44-39/h2-21H,22-23H2.
What are the key properties of 10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide has a molecular weight of 600.70 g/mol, XLogP of 10.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dibenzofuran-2-yl-3-(3-isocyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide is sourced from PubChem (CID 140727871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).