13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

C39H23NS — CID 122524500

IUPAC13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)c(-c3ccccc3)c3c2-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C39H23NS/c1-3-11-25(12-4-1)35-36-29-18-9-15-24-16-10-19-30(34(24)29)37(36)38(26-13-5-2-6-14-26)40-39(35)27-21-22-33-31(23-27)28-17-7-8-20-32(28)41-33/h1-23H
InChIKeyFFDXWWHUWLFNOR-UHFFFAOYSA-N
MW537.69 g/mol
LogP11.25
Rot. Bonds3

About 13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (PubChem CID 122524500) has the molecular formula C39H23NS and a molecular weight of 537.69 g/mol. Its IUPAC name is 13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

Molecular Properties

Compound Name13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
PubChem CID122524500
Molecular FormulaC39H23NS
Molecular Weight537.69 g/mol
Exact Mass537.16
IUPAC Name13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)c(-c3ccccc3)c3c2-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C39H23NS/c1-3-11-25(12-4-1)35-36-29-18-9-15-24-16-10-19-30(34(24)29)37(36)38(26-13-5-2-6-14-26)40-39(35)27-21-22-33-31(23-27)28-17-7-8-20-32(28)41-33/h1-23H
InChIKeyFFDXWWHUWLFNOR-UHFFFAOYSA-N
XLogP11.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene with MolForge

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Related Compounds

11,14-diphenyl-13-(9-phenylcarbazol-3-yl)-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 122524487
13-(4-chlorophenyl)-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 122524454
2-[3-(3-dibenzothiophen-2-yl-2-phenylphenyl)phenyl]-4,6-diphenylpyridine
CID 174327283
2-diphenylphosphoryl-8-(12-phenylbenzo[k]fluoranthen-7-yl)dibenzothiophene
CID 148794729
2-(8-dibenzothiophen-2-ylnaphthalen-1-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 147229387
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
2-dibenzothiophen-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050063
2-dibenzothiophen-2-yl-4-phenanthren-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169278929
4-dibenzothiophen-2-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine
CID 167411731
4-(2-dibenzothiophen-2-ylphenyl)-6-[11-[6-(2-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidine
CID 165150692
4-phenyl-2-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)quinazoline
CID 129272234
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729

Frequently Asked Questions

What is the IUPAC name of 13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The IUPAC name of 13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (CID 122524500) is 13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.
What is the SMILES notation for 13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The canonical SMILES for 13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)c(-c3ccccc3)c3c2-c2cccc4cccc-3c24)cc1.
What is the InChIKey of 13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
The InChIKey is FFDXWWHUWLFNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23NS/c1-3-11-25(12-4-1)35-36-29-18-9-15-24-16-10-19-30(34(24)29)37(36)38(26-13-5-2-6-14-26)40-39(35)27-21-22-33-31(23-27)28-17-7-8-20-32(28)41-33/h1-23H.
What are the key properties of 13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?
13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene has a molecular weight of 537.69 g/mol, XLogP of 11.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-dibenzothiophen-2-yl-11,14-diphenyl-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is sourced from PubChem (CID 122524500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).