2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole

C52H32N2S — CID 121343953

IUPAC2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cccc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6ccccc56)cc4c4c5sc6ccccc6c5ccc43)c2)cc1
InChIInChI=1S/C52H32N2S/c1-2-12-33(13-3-1)35-16-10-17-38(30-35)53-48-28-25-37(32-44(48)51-49(53)29-26-42-41-20-7-9-23-50(41)55-52(42)51)36-24-27-47-43(31-36)40-19-6-8-21-46(40)54(47)45-22-11-15-34-14-4-5-18-39(34)45/h1-32H
InChIKeyGCDMWAXCHKSNDL-UHFFFAOYSA-N
MW716.91 g/mol
LogP14.74
Rot. Bonds4

About 2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole

2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 121343953) has the molecular formula C52H32N2S and a molecular weight of 716.91 g/mol. Its IUPAC name is 2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole
PubChem CID121343953
Molecular FormulaC52H32N2S
Molecular Weight716.91 g/mol
Exact Mass716.23
IUPAC Name2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2cccc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6ccccc56)cc4c4c5sc6ccccc6c5ccc43)c2)cc1
InChIInChI=1S/C52H32N2S/c1-2-12-33(13-3-1)35-16-10-17-38(30-35)53-48-28-25-37(32-44(48)51-49(53)29-26-42-41-20-7-9-23-50(41)55-52(42)51)36-24-27-47-43(31-36)40-19-6-8-21-46(40)54(47)45-22-11-15-34-14-4-5-18-39(34)45/h1-32H
InChIKeyGCDMWAXCHKSNDL-UHFFFAOYSA-N
XLogP14.74
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9-naphthalen-1-ylcarbazol-3-yl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole;18-(9-naphthalen-1-ylcarbazol-3-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 159718428
3-[9-(3-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-9-naphthalen-1-ylcarbazole
CID 155305808
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
5-(9-naphthalen-1-ylcarbazol-3-yl)-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole;5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole;12-(3-phenylphenyl)-5-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 160706805
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 118014170
12-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-5-naphthalen-1-yl-9-phenylindolo[3,2-c]carbazole
CID 146532925
3-[3-(4-bromophenyl)-5-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-9-(3-phenylphenyl)carbazole
CID 118289124
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole;5-phenyl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-c]carbazole;7-phenyl-5-(4-phenylphenyl)indolo[2,3-b]carbazole
CID 162164972
N-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)phenyl]naphthalen-1-amine
CID 89448210
3-carbazol-9-yl-2-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)aniline
CID 165023342

Frequently Asked Questions

What is the IUPAC name of 2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole (CID 121343953) is 2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2cccc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6ccccc56)cc4c4c5sc6ccccc6c5ccc43)c2)cc1.
What is the InChIKey of 2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is GCDMWAXCHKSNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S/c1-2-12-33(13-3-1)35-16-10-17-38(30-35)53-48-28-25-37(32-44(48)51-49(53)29-26-42-41-20-7-9-23-50(41)55-52(42)51)36-24-27-47-43(31-36)40-19-6-8-21-46(40)54(47)45-22-11-15-34-14-4-5-18-39(34)45/h1-32H.
What are the key properties of 2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole?
2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 716.91 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(3-phenylphenyl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 121343953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).