12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole]

C58H35N3O — CID 139453599

IUPAC12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole]
SMILESC1=CCC=C2C(=C1)c1ccccc1C21c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc4oc5c(-c6nc(-c7ccccc7)c7ccccc7n6)cccc5c4c3)c21
InChIInChI=1S/C58H35N3O/c1-3-16-35(17-4-1)54-43-22-9-13-28-50(43)59-57(60-54)44-24-15-23-41-45-34-36(30-33-52(45)62-56(41)44)61-51-29-14-10-20-39(51)40-31-32-49-53(55(40)61)42-21-8-12-27-48(42)58(49)46-25-6-2-5-18-37(46)38-19-7-11-26-47(38)58/h1-5,7-34H,6H2
InChIKeyLTNVLTNYSGSOAA-UHFFFAOYSA-N
MW789.94 g/mol
LogP14.56
Rot. Bonds3

About 12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole]

12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole] (PubChem CID 139453599) has the molecular formula C58H35N3O and a molecular weight of 789.94 g/mol. Its IUPAC name is 12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole].

Molecular Properties

Compound Name12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole]
PubChem CID139453599
Molecular FormulaC58H35N3O
Molecular Weight789.94 g/mol
Exact Mass789.28
IUPAC Name12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole]
SMILESC1=CCC=C2C(=C1)c1ccccc1C21c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc4oc5c(-c6nc(-c7ccccc7)c7ccccc7n6)cccc5c4c3)c21
InChIInChI=1S/C58H35N3O/c1-3-16-35(17-4-1)54-43-22-9-13-28-50(43)59-57(60-54)44-24-15-23-41-45-34-36(30-33-52(45)62-56(41)44)61-51-29-14-10-20-39(51)40-31-32-49-53(55(40)61)42-21-8-12-27-48(42)58(49)46-25-6-2-5-18-37(46)38-19-7-11-26-47(38)58/h1-5,7-34H,6H2
InChIKeyLTNVLTNYSGSOAA-UHFFFAOYSA-N
XLogP14.56
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12'-phenyl-3'-[9-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 134594864
3'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12'-phenylspiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 154602219
7-[6-(4-dibenzofuran-4-ylquinazolin-2-yl)dibenzofuran-2-yl]benzo[c]carbazole;7,7-dimethyl-5-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]indeno[2,1-b]carbazole;11,11-dimethyl-5-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]indeno[1,2-b]carbazole;10-(9-phenylcarbazol-3-yl)-7-[6-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzofuran-2-yl]benzo[c]carbazole;3-(9-phenylcarbazol-3-yl)-9-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]carbazole;7-phenyl-10-[9-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]benzo[c]carbazole;11-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]benzo[a]carbazole;5-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole;12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 161232920
12'-[4-[4-phenyl-6-(6-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014953
12'-dibenzofuran-2-ylspiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90253710
12-[3-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 169014822
14-cyclohexa-1,3-dien-1-yl-14-cyclohexa-1,5-dien-1-yl-3-(3-dibenzofuran-4-ylphenyl)-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 129305352
9-(6-phenyldibenzofuran-2-yl)-1-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 170080240
11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12,12-dimethylindeno[2,1-a]carbazole
CID 126628967
N-(4-dibenzofuran-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-2-amine;N-(9,9-dimethylfluoren-4-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-2-amine;7-[9-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 164974326
4-phenyl-2-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-4'-ylquinazoline
CID 147565947
12-[4-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 71291233

Frequently Asked Questions

What is the IUPAC name of 12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole]?
The IUPAC name of 12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole] (CID 139453599) is 12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole].
What is the SMILES notation for 12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole]?
The canonical SMILES for 12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole] is C1=CCC=C2C(=C1)c1ccccc1C21c2ccccc2-c2c1ccc1c3ccccc3n(-c3ccc4oc5c(-c6nc(-c7ccccc7)c7ccccc7n6)cccc5c4c3)c21.
What is the InChIKey of 12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole]?
The InChIKey is LTNVLTNYSGSOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3O/c1-3-16-35(17-4-1)54-43-22-9-13-28-50(43)59-57(60-54)44-24-15-23-41-45-34-36(30-33-52(45)62-56(41)44)61-51-29-14-10-20-39(51)40-31-32-49-53(55(40)61)42-21-8-12-27-48(42)58(49)46-25-6-2-5-18-37(46)38-19-7-11-26-47(38)58/h1-5,7-34H,6H2.
What are the key properties of 12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole]?
12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole] has a molecular weight of 789.94 g/mol, XLogP of 14.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12'-[6-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[8H-benzo[a]azulene-10,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 139453599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).