2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one

C48H28N6O — CID 169048631

IUPAC2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one
SMILESO=C1c2ccccc2C2(c3ccccc3-c3ccccc32)c2nc3ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)cc3n21
InChIInChI=1S/C48H28N6O/c55-45-35-20-6-11-23-38(35)48(36-21-9-4-16-31(36)32-17-5-10-22-37(32)48)46-49-39-27-26-30(28-42(39)54(45)46)44-50-43(29-14-2-1-3-15-29)51-47(52-44)53-40-24-12-7-18-33(40)34-19-8-13-25-41(34)53/h1-28H
InChIKeyMSSCCBYCMLVWSV-UHFFFAOYSA-N
MW704.79 g/mol
LogP10.02
Rot. Bonds3

About 2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one

2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one (PubChem CID 169048631) has the molecular formula C48H28N6O and a molecular weight of 704.79 g/mol. Its IUPAC name is 2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one.

Molecular Properties

Compound Name2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one
PubChem CID169048631
Molecular FormulaC48H28N6O
Molecular Weight704.79 g/mol
Exact Mass704.23
IUPAC Name2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one
SMILESO=C1c2ccccc2C2(c3ccccc3-c3ccccc32)c2nc3ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)cc3n21
InChIInChI=1S/C48H28N6O/c55-45-35-20-6-11-23-38(35)48(36-21-9-4-16-31(36)32-17-5-10-22-37(32)48)46-49-39-27-26-30(28-42(39)54(45)46)44-50-43(29-14-2-1-3-15-29)51-47(52-44)53-40-24-12-7-18-33(40)34-19-8-13-25-41(34)53/h1-28H
InChIKeyMSSCCBYCMLVWSV-UHFFFAOYSA-N
XLogP10.02
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.79
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2'-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]
CID 142607289
9-(4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,3,5-triazin-2-yl)carbazole
CID 163876379
9-(4-phenyl-6-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(22),18,20-dodecaene]-19'-yl-1,3,5-triazin-2-yl)carbazole
CID 122413287
2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole
CID 118688255
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-phenylphenyl)carbazole
CID 142377778
5'-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 162362854
21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15,17,19-undecaene-8,9'-fluorene]
CID 138731574
9-[4-carbazol-9-yl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 168742543
9-phenyl-2-[4-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 149374093
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
17-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 139521170
11,11-bis(4-carbazol-9-ylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)indeno[1,2-b]carbazole
CID 87413796

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one?
The IUPAC name of 2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one (CID 169048631) is 2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one.
What is the SMILES notation for 2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one?
The canonical SMILES for 2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one is O=C1c2ccccc2C2(c3ccccc3-c3ccccc32)c2nc3ccc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)cc3n21.
What is the InChIKey of 2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one?
The InChIKey is MSSCCBYCMLVWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N6O/c55-45-35-20-6-11-23-38(35)48(36-21-9-4-16-31(36)32-17-5-10-22-37(32)48)46-49-39-27-26-30(28-42(39)54(45)46)44-50-43(29-14-2-1-3-15-29)51-47(52-44)53-40-24-12-7-18-33(40)34-19-8-13-25-41(34)53/h1-28H.
What are the key properties of 2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one?
2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one has a molecular weight of 704.79 g/mol, XLogP of 10.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[benzimidazolo[1,2-b]isoquinoline-6,9'-fluorene]-11-one is sourced from PubChem (CID 169048631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).