9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C46H28N2S — CID 167157227

IUPAC9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cccc6sc7ccccc7c56)c4ccc32)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C46H28N2S/c1-2-13-30-28-31(25-24-29(30)12-1)32-14-3-7-18-36(32)47-37-19-8-4-15-33(37)45-40(47)26-27-41-46(45)34-16-5-9-20-38(34)48(41)39-21-11-23-43-44(39)35-17-6-10-22-42(35)49-43/h1-28H
InChIKeyBNIJMUIJWGWREM-UHFFFAOYSA-N
MW640.81 g/mol
LogP13.07
Rot. Bonds3

About 9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 167157227) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID167157227
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cccc6sc7ccccc7c56)c4ccc32)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C46H28N2S/c1-2-13-30-28-31(25-24-29(30)12-1)32-14-3-7-18-36(32)47-37-19-8-4-15-33(37)45-40(47)26-27-41-46(45)34-16-5-9-20-38(34)48(41)39-21-11-23-43-44(39)35-17-6-10-22-42(35)49-43/h1-28H
InChIKeyBNIJMUIJWGWREM-UHFFFAOYSA-N
XLogP13.07
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

3-(2-carbazol-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90291756
14-(3-naphthalen-2-ylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166844629
2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-5-naphthalen-2-ylbenzo[b]carbazole
CID 167243987
9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166961037
3-dibenzothiophen-1-yl-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118449069
9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166961335
9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-naphthalen-2-yldibenzothiophen-1-amine
CID 155396619
23-[2-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 166054600
9-[2-(3-dibenzothiophen-1-ylphenyl)phenyl]-3-phenylcarbazole
CID 166037348
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole
CID 163630750
9-(8-dibenzothiophen-1-yldibenzothiophen-1-yl)-3,6-diphenylcarbazole
CID 170278932

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 167157227) is 9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5cccc6sc7ccccc7c56)c4ccc32)c(-c2ccc3ccccc3c2)c1.
What is the InChIKey of 9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is BNIJMUIJWGWREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-2-13-30-28-31(25-24-29(30)12-1)32-14-3-7-18-36(32)47-37-19-8-4-15-33(37)45-40(47)26-27-41-46(45)34-16-5-9-20-38(34)48(41)39-21-11-23-43-44(39)35-17-6-10-22-42(35)49-43/h1-28H.
What are the key properties of 9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 640.81 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 167157227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).