2-[3-(9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline

C58H42N4 — CID 164810070

IUPAC2-[3-(9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline
SMILESc1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncc6ccc7ccccc7c6n5)ccc43)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C58H42N4/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/h1-24,30-35,40-41H,25-29H2
InChIKeyCLIGQAIVYQCIAD-UHFFFAOYSA-N
MW795.00 g/mol
LogP14.37
Rot. Bonds3

About 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]benzo[h]quinazoline (PubChem CID 164810070) has the molecular formula C58H42N4 and a molecular weight of 795.00 g/mol. Its IUPAC name is 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]benzo[h]quinazoline
PubChem CID164810070
Molecular FormulaC58H42N4
Molecular Weight795.00 g/mol
Exact Mass794.34
IUPAC Name2-[3-(9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline
SMILESc1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ncc6ccc7ccccc7c6n5)ccc43)cc1C21C2CC3CC(C2)CC1C3
InChIInChI=1S/C58H42N4/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/h1-24,30-35,40-41H,25-29H2
InChIKeyCLIGQAIVYQCIAD-UHFFFAOYSA-N
XLogP14.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-isoquinolin-3-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809981
3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810027
3-fluoro-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809994
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-(9-pteridin-4-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810088
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-(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazole
CID 156576999
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
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

Frequently Asked Questions

What is the IUPAC name of 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]benzo[h]quinazoline (CID 164810070) is 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]benzo[h]quinazoline?
The canonical SMILES for 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-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]benzo[h]quinazoline?
The InChIKey is CLIGQAIVYQCIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4/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/h1-24,30-35,40-41H,25-29H2.
What are the key properties of 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]benzo[h]quinazoline has a molecular weight of 795.00 g/mol, XLogP of 14.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]benzo[h]quinazoline is sourced from PubChem (CID 164810070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).