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

C114H82N8O — CID 164958258

IUPAC2-[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
SMILESc1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncc6c(n5)oc5ccccc56)ccc43)cc1C21C2CC3CC(C2)CC1C3.c1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncc6ccc7ccccc7c6n5)ccc43)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C58H42N4.C56H40N4O/c1-2-10-43-36(9-1)17-18-39-33-59-57(60-56(39)43)62-53-16-8-5-13-47(53)49-31-38(20-24-55(49)62)37-19-23-54-48(30-37)46-12-4-7-15-52(46)61(54)42-21-22-45-44-11-3-6-14-50(44)58(51(45)32-42)40-26-34-25-35(28-40)29-41(58)27-34;1-5-13-47-39(9-1)40-20-19-38(30-48(40)56(47)36-24-32-23-33(26-36)27-37(56)25-32)59-49-14-6-2-10-41(49)44-28-34(17-21-51(44)59)35-18-22-52-45(29-35)42-11-3-7-15-50(42)60(52)55-57-31-46-43-12-4-8-16-53(43)61-54(46)58-55/h1-24,30-35,40-41H,25-29H2;1-22,28-33,36-37H,23-27H2
InChIKeyBLTNJAOHXUEIOM-UHFFFAOYSA-N
MW1579.96 g/mol
LogP28.33
Rot. Bonds6

About 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

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 (PubChem CID 164958258) has the molecular formula C114H82N8O and a molecular weight of 1579.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID164958258
Molecular FormulaC114H82N8O
Molecular Weight1579.96 g/mol
Exact Mass1578.66
IUPAC Name2-[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
SMILESc1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncc6c(n5)oc5ccccc56)ccc43)cc1C21C2CC3CC(C2)CC1C3.c1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncc6ccc7ccccc7c6n5)ccc43)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C58H42N4.C56H40N4O/c1-2-10-43-36(9-1)17-18-39-33-59-57(60-56(39)43)62-53-16-8-5-13-47(53)49-31-38(20-24-55(49)62)37-19-23-54-48(30-37)46-12-4-7-15-52(46)61(54)42-21-22-45-44-11-3-6-14-50(44)58(51(45)32-42)40-26-34-25-35(28-40)29-41(58)27-34;1-5-13-47-39(9-1)40-20-19-38(30-48(40)56(47)36-24-32-23-33(26-36)27-37(56)25-32)59-49-14-6-2-10-41(49)44-28-34(17-21-51(44)59)35-18-22-52-45(29-35)42-11-3-7-15-50(42)60(52)55-57-31-46-43-12-4-8-16-53(43)61-54(46)58-55/h1-24,30-35,40-41H,25-29H2;1-22,28-33,36-37H,23-27H2
InChIKeyBLTNJAOHXUEIOM-UHFFFAOYSA-N
XLogP28.33
TPSA84.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001579.96
LogP ≤ 528.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-[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
3-(9-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809981
3-dibenzofuran-4-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810057
2-dibenzofuran-1-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole;bis(2-dibenzofuran-2-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole);3-dibenzofuran-3-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 165104436
3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810027
2-(9-dibenzofuran-3-ylcarbazol-2-yl)-9-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]carbazole;2-[2-[9-(4-naphthalen-2-ylphenyl)carbazol-2-yl]carbazol-9-yl]-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 165110729
2-(9-dibenzofuran-2-ylcarbazol-2-yl)-9-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-2'-ylfluoren-3-yl)carbazole;9-phenanthren-2-yl-2-[9-[4-(2-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-9-yl)phenyl]carbazol-2-yl]carbazole
CID 165043063
3-fluoro-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809994
3-[9-(3-phenylphenyl)carbazol-2-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810005
3-[9-(4-phenylnaphthalen-1-yl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810026
1-dibenzofuran-1-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809970

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncc6c(n5)oc5ccccc56)ccc43)cc1C21C2CC3CC(C2)CC1C3.c1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncc6ccc7ccccc7c6n5)ccc43)cc1C21C2CC3CC(C2)CC1C3.
What is the InChIKey of 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?
The InChIKey is BLTNJAOHXUEIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4.C56H40N4O/c1-2-10-43-36(9-1)17-18-39-33-59-57(60-56(39)43)62-53-16-8-5-13-47(53)49-31-38(20-24-55(49)62)37-19-23-54-48(30-37)46-12-4-7-15-52(46)61(54)42-21-22-45-44-11-3-6-14-50(44)58(51(45)32-42)40-26-34-25-35(28-40)29-41(58)27-34;1-5-13-47-39(9-1)40-20-19-38(30-48(40)56(47)36-24-32-23-33(26-36)27-37(56)25-32)59-49-14-6-2-10-41(49)44-28-34(17-21-51(44)59)35-18-22-52-45(29-35)42-11-3-7-15-50(42)60(52)55-57-31-46-43-12-4-8-16-53(43)61-54(46)58-55/h1-24,30-35,40-41H,25-29H2;1-22,28-33,36-37H,23-27H2.
What are the key properties of 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?
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 has a molecular weight of 1579.96 g/mol, XLogP of 28.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164958258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).