3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

C39H22N2S — CID 130325912

IUPAC3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESc1ccc2c(c1)-c1cccc3nc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)cc-2c13
InChIInChI=1S/C39H22N2S/c1-2-9-26-25(8-1)29-12-7-13-33-39(29)32(26)22-38(40-33)41-34-14-5-3-10-27(34)30-20-23(16-18-35(30)41)24-17-19-37-31(21-24)28-11-4-6-15-36(28)42-37/h1-22H
InChIKeyWSAIYZTYHHZEJQ-UHFFFAOYSA-N
MW550.69 g/mol
LogP11.01
Rot. Bonds2

About 3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (PubChem CID 130325912) has the molecular formula C39H22N2S and a molecular weight of 550.69 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.

Molecular Properties

Compound Name3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
PubChem CID130325912
Molecular FormulaC39H22N2S
Molecular Weight550.69 g/mol
Exact Mass550.15
IUPAC Name3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESc1ccc2c(c1)-c1cccc3nc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)cc-2c13
InChIInChI=1S/C39H22N2S/c1-2-9-26-25(8-1)29-12-7-13-33-39(29)32(26)22-38(40-33)41-34-14-5-3-10-27(34)30-20-23(16-18-35(30)41)24-17-19-37-31(21-24)28-11-4-6-15-36(28)42-37/h1-22H
InChIKeyWSAIYZTYHHZEJQ-UHFFFAOYSA-N
XLogP11.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene with MolForge

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Related Compounds

3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 130325812
3-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 130325922
4-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325879
9-dibenzothiophen-2-yl-3-fluoranthen-8-ylcarbazole
CID 122434657
7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 130326706
3-[3-(9,9-diphenylfluoren-2-yl)carbazol-9-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 130325916
3-[3-(9,9-diphenylfluoren-3-yl)carbazol-9-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 130325925
9-dibenzothiophen-3-yl-3-(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-5-yl)carbazole
CID 134301090
3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 130325759
3-dibenzothiophen-2-yl-9-[4-(8-phenylfluoranthen-3-yl)phenyl]carbazole
CID 71291327
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
3-dibenzothiophen-2-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole
CID 165030110

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The IUPAC name of 3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (CID 130325912) is 3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.
What is the SMILES notation for 3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The canonical SMILES for 3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is c1ccc2c(c1)-c1cccc3nc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)cc-2c13.
What is the InChIKey of 3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The InChIKey is WSAIYZTYHHZEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2S/c1-2-9-26-25(8-1)29-12-7-13-33-39(29)32(26)22-38(40-33)41-34-14-5-3-10-27(34)30-20-23(16-18-35(30)41)24-17-19-37-31(21-24)28-11-4-6-15-36(28)42-37/h1-22H.
What are the key properties of 3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene has a molecular weight of 550.69 g/mol, XLogP of 11.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is sourced from PubChem (CID 130325912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).