3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline

C53H32N4 — CID 58068557

IUPAC3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cn4c(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)nnc4c4ccccc34)cc21
InChIInChI=1S/C53H32N4/c1-2-19-43-36(13-1)44(32-56-51(54-55-52(43)56)33-25-28-35(29-26-33)57-49-23-11-6-17-41(49)42-18-7-12-24-50(42)57)34-27-30-40-39-16-5-10-22-47(39)53(48(40)31-34)45-20-8-3-14-37(45)38-15-4-9-21-46(38)53/h1-32H
InChIKeyOIJWQAPNWYPFDR-UHFFFAOYSA-N
MW724.87 g/mol
LogP12.66
Rot. Bonds3

About 3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline

3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 58068557) has the molecular formula C53H32N4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID58068557
Molecular FormulaC53H32N4
Molecular Weight724.87 g/mol
Exact Mass724.26
IUPAC Name3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cn4c(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)nnc4c4ccccc34)cc21
InChIInChI=1S/C53H32N4/c1-2-19-43-36(13-1)44(32-56-51(54-55-52(43)56)33-25-28-35(29-26-33)57-49-23-11-6-17-41(49)42-18-7-12-24-50(42)57)34-27-30-40-39-16-5-10-22-47(39)53(48(40)31-34)45-20-8-3-14-37(45)38-15-4-9-21-46(38)53/h1-32H
InChIKeyOIJWQAPNWYPFDR-UHFFFAOYSA-N
XLogP12.66
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-carbazol-9-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068799
3-(7'-carbazol-9-yl-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068624
9-[4-[7'-(4-carbazol-9-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59217021
3-(4-carbazol-9-ylphenyl)-6-methyl-[1,2,4]triazolo[3,4-a]isoquinoline
CID 58068479
9-phenyl-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-ylcarbazole
CID 134528134
9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]carbazole
CID 140922382
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236537
9-[4-(2'-carbazol-9-yl-9,9'-spirobi[fluorene]-2-yl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]carbazole
CID 88886986
14-(4-carbazol-9-ylphenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 130393909
9-[4-(10-phenylanthracen-9-yl)phenyl]-3-(9-phenylcarbazol-3-yl)-6-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 59306636
3-(7'-bromo-9,9'-spirobi[fluorene]-2'-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068414
9-phenyl-2-[4-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 149374093

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline (CID 58068557) is 3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cn4c(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)nnc4c4ccccc34)cc21.
What is the InChIKey of 3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is OIJWQAPNWYPFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4/c1-2-19-43-36(13-1)44(32-56-51(54-55-52(43)56)33-25-28-35(29-26-33)57-49-23-11-6-17-41(49)42-18-7-12-24-50(42)57)34-27-30-40-39-16-5-10-22-47(39)53(48(40)31-34)45-20-8-3-14-37(45)38-15-4-9-21-46(38)53/h1-32H.
What are the key properties of 3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline?
3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 724.87 g/mol, XLogP of 12.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbazol-9-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 58068557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).