3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole

C55H41N3 — CID 164810027

IUPAC3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
SMILESc1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6cccnc56)ccc43)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C55H41N3/c1-4-14-47-41(11-1)42-21-20-40(32-48(42)55(47)38-26-33-25-34(28-38)29-39(55)27-33)57-49-15-5-2-12-43(49)45-30-36(18-22-51(45)57)37-19-23-52-46(31-37)44-13-3-6-16-50(44)58(52)53-17-7-9-35-10-8-24-56-54(35)53/h1-24,30-34,38-39H,25-29H2
InChIKeyJKWGCSYNYBXSSR-UHFFFAOYSA-N
MW743.95 g/mol
LogP13.82
Rot. Bonds3

About 3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole

3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole (PubChem CID 164810027) has the molecular formula C55H41N3 and a molecular weight of 743.95 g/mol. Its IUPAC name is 3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole.

Molecular Properties

Compound Name3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
PubChem CID164810027
Molecular FormulaC55H41N3
Molecular Weight743.95 g/mol
Exact Mass743.33
IUPAC Name3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
SMILESc1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6cccnc56)ccc43)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C55H41N3/c1-4-14-47-41(11-1)42-21-20-40(32-48(42)55(47)38-26-33-25-34(28-38)29-39(55)27-33)57-49-15-5-2-12-43(49)45-30-36(18-22-51(45)57)37-19-23-52-46(31-37)44-13-3-6-16-50(44)58(52)53-17-7-9-35-10-8-24-56-54(35)53/h1-24,30-34,38-39H,25-29H2
InChIKeyJKWGCSYNYBXSSR-UHFFFAOYSA-N
XLogP13.82
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.95
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810088
3-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810005
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-4'-ylcarbazole
CID 164810227
3-fluoro-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809994
3-dibenzofuran-4-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810057
2-(9-naphthalen-1-ylcarbazol-2-yl)-9-(6-spiro[adamantane-2,9'-fluorene]-2'-ylphenanthren-3-yl)carbazole;2-[9-(3-phenylphenyl)carbazol-2-yl]-9-(7-spiro[adamantane-2,9'-fluorene]-2'-ylphenanthren-2-yl)carbazole
CID 165074114
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-quinolin-8-ylcarbazole
CID 164797310
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
9-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999

Frequently Asked Questions

What is the IUPAC name of 3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
The IUPAC name of 3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole (CID 164810027) is 3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole.
What is the SMILES notation for 3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
The canonical SMILES for 3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole is c1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6cccnc56)ccc43)cc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
The InChIKey is JKWGCSYNYBXSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3/c1-4-14-47-41(11-1)42-21-20-40(32-48(42)55(47)38-26-33-25-34(28-38)29-39(55)27-33)57-49-15-5-2-12-43(49)45-30-36(18-22-51(45)57)37-19-23-52-46(31-37)44-13-3-6-16-50(44)58(52)53-17-7-9-35-10-8-24-56-54(35)53/h1-24,30-34,38-39H,25-29H2.
What are the key properties of 3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole has a molecular weight of 743.95 g/mol, XLogP of 13.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole is sourced from PubChem (CID 164810027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).