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

C55H41N3 — CID 164809981

IUPAC3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
SMILESc1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cc6ccccc6cn5)ccc43)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C55H41N3/c1-2-10-38-32-56-54(30-35(38)9-1)58-51-16-8-5-13-45(51)47-29-37(18-22-53(47)58)36-17-21-52-46(28-36)44-12-4-7-15-50(44)57(52)41-19-20-43-42-11-3-6-14-48(42)55(49(43)31-41)39-24-33-23-34(26-39)27-40(55)25-33/h1-22,28-34,39-40H,23-27H2
InChIKeyVWUWKEHJMDCROH-UHFFFAOYSA-N
MW743.95 g/mol
LogP13.82
Rot. Bonds3

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

3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole (PubChem CID 164809981) has the molecular formula C55H41N3 and a molecular weight of 743.95 g/mol. Its IUPAC name is 3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole.

Molecular Properties

Compound Name3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
PubChem CID164809981
Molecular FormulaC55H41N3
Molecular Weight743.95 g/mol
Exact Mass743.33
IUPAC Name3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
SMILESc1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cc6ccccc6cn5)ccc43)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C55H41N3/c1-2-10-38-32-56-54(30-35(38)9-1)58-51-16-8-5-13-45(51)47-29-37(18-22-53(47)58)36-17-21-52-46(28-36)44-12-4-7-15-50(44)57(52)41-19-20-43-42-11-3-6-14-48(42)55(49(43)31-41)39-24-33-23-34(26-39)27-40(55)25-33/h1-22,28-34,39-40H,23-27H2
InChIKeyVWUWKEHJMDCROH-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

2-[3-(9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline
CID 164810070
3-fluoro-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809994
3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810027
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
2-[3-(9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[2,3-d]pyrimidine;2-[3-(9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline
CID 164958258
3-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810088
9-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999
3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;3-[9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 165034164
9-pyridin-2-yl-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156577225
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-9-phenylcarbazole
CID 147889742
3-dibenzofuran-4-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810057

Frequently Asked Questions

What is the IUPAC name of 3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
The IUPAC name of 3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole (CID 164809981) is 3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole.
What is the SMILES notation for 3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
The canonical SMILES for 3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole is c1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cc6ccccc6cn5)ccc43)cc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
The InChIKey is VWUWKEHJMDCROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3/c1-2-10-38-32-56-54(30-35(38)9-1)58-51-16-8-5-13-45(51)47-29-37(18-22-53(47)58)36-17-21-52-46(28-36)44-12-4-7-15-50(44)57(52)41-19-20-43-42-11-3-6-14-48(42)55(49(43)31-41)39-24-33-23-34(26-39)27-40(55)25-33/h1-22,28-34,39-40H,23-27H2.
What are the key properties of 3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?
3-(9-isoquinolin-3-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-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole is sourced from PubChem (CID 164809981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).