3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole

C52H38N6 — CID 164810088

IUPAC3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
SMILESc1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncnc6nccnc56)ccc43)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C52H38N6/c1-4-10-43-37(7-1)38-16-15-36(28-44(38)52(43)34-22-30-21-31(24-34)25-35(52)23-30)57-45-11-5-2-8-39(45)41-26-32(13-17-47(41)57)33-14-18-48-42(27-33)40-9-3-6-12-46(40)58(48)51-49-50(55-29-56-51)54-20-19-53-49/h1-20,26-31,34-35H,21-25H2
InChIKeyPVGRPPHXDFIECP-UHFFFAOYSA-N
MW746.92 g/mol
LogP12.00
Rot. Bonds3

About 3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole

3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole (PubChem CID 164810088) has the molecular formula C52H38N6 and a molecular weight of 746.92 g/mol. Its IUPAC name is 3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole.

Molecular Properties

Compound Name3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
PubChem CID164810088
Molecular FormulaC52H38N6
Molecular Weight746.92 g/mol
Exact Mass746.32
IUPAC Name3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
SMILESc1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncnc6nccnc56)ccc43)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C52H38N6/c1-4-10-43-37(7-1)38-16-15-36(28-44(38)52(43)34-22-30-21-31(24-34)25-35(52)23-30)57-45-11-5-2-8-39(45)41-26-32(13-17-47(41)57)33-14-18-48-42(27-33)40-9-3-6-12-46(40)58(48)51-49-50(55-29-56-51)54-20-19-53-49/h1-20,26-31,34-35H,21-25H2
InChIKeyPVGRPPHXDFIECP-UHFFFAOYSA-N
XLogP12.00
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810027
3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809981
2-[3-(9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline
CID 164810070
3-[9-(4-phenylnaphthalen-1-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810026
3-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810005
3-fluoro-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809994
9-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999
3-dibenzofuran-4-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810057
3-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;3-[9-(3-phenylphenyl)carbazol-4-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;4-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164952773
2-dibenzothiophen-2-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809995
9-(4-phenylphenyl)-2-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 156577007
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole
CID 147889742

Frequently Asked Questions

What is the IUPAC name of 3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
The IUPAC name of 3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole (CID 164810088) is 3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole.
What is the SMILES notation for 3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
The canonical SMILES for 3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole is c1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncnc6nccnc56)ccc43)cc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
The InChIKey is PVGRPPHXDFIECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N6/c1-4-10-43-37(7-1)38-16-15-36(28-44(38)52(43)34-22-30-21-31(24-34)25-35(52)23-30)57-45-11-5-2-8-39(45)41-26-32(13-17-47(41)57)33-14-18-48-42(27-33)40-9-3-6-12-46(40)58(48)51-49-50(55-29-56-51)54-20-19-53-49/h1-20,26-31,34-35H,21-25H2.
What are the key properties of 3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole has a molecular weight of 746.92 g/mol, XLogP of 12.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole is sourced from PubChem (CID 164810088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).