7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole

C51H29N3O — CID 126536578

IUPAC7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)c4ccccc4n3)cccc21
InChIInChI=1S/C51H29N3O/c1-7-21-39-30(14-1)31-15-2-8-22-40(31)51(39)41-23-9-3-18-34(41)48-36(20-13-24-42(48)51)49-52-43-25-10-4-19-35(43)50(53-49)54-44-26-11-5-16-32(44)37-28-38-33-17-6-12-27-46(33)55-47(38)29-45(37)54/h1-29H
InChIKeyYWXZORLDEQCJKL-UHFFFAOYSA-N
MW699.81 g/mol
LogP12.64
Rot. Bonds2

About 7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole

7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole (PubChem CID 126536578) has the molecular formula C51H29N3O and a molecular weight of 699.81 g/mol. Its IUPAC name is 7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole
PubChem CID126536578
Molecular FormulaC51H29N3O
Molecular Weight699.81 g/mol
Exact Mass699.23
IUPAC Name7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)c4ccccc4n3)cccc21
InChIInChI=1S/C51H29N3O/c1-7-21-39-30(14-1)31-15-2-8-22-40(31)51(39)41-23-9-3-18-34(41)48-36(20-13-24-42(48)51)49-52-43-25-10-4-19-35(43)50(53-49)54-44-26-11-5-16-32(44)37-28-38-33-17-6-12-27-46(33)55-47(38)29-45(37)54/h1-29H
InChIKeyYWXZORLDEQCJKL-UHFFFAOYSA-N
XLogP12.64
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.81
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146392119
4-([1]benzofuro[2,3-b]carbazol-7-yl)-N-(9,9-dimethylfluoren-4-yl)-N-(4-phenylphenyl)quinazolin-2-amine
CID 142427179
2-dibenzofuran-2-yl-9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;2-dibenzofuran-2-yl-9-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 158529955
7-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-b]carbazole
CID 154947939
7-(9,9-dimethyl-2-phenyl-[1]benzosilolo[2,3-d]pyrimidin-4-yl)-[1]benzofuro[2,3-b]carbazole
CID 140805126
15-phenyl-19-[3-(9-phenylfluoren-9-yl)phenyl]-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 118546032
5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146391930
15-phenyl-19-[4-(9-phenylfluoren-9-yl)phenyl]-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 118546078
9-[2-(9,9-dimethylfluoren-4-yl)quinazolin-4-yl]-3-naphthalen-2-ylcarbazole
CID 126537282
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433742
5-(2-dibenzofuran-2-ylquinazolin-4-yl)benzo[b]carbazole;5-(2-dibenzothiophen-2-ylquinazolin-4-yl)benzo[b]carbazole;5-[2-(9,9-dimethylfluoren-3-yl)quinazolin-4-yl]benzo[b]carbazole
CID 161048106
11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole
CID 163677441

Frequently Asked Questions

What is the IUPAC name of 7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole (CID 126536578) is 7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)c4ccccc4n3)cccc21.
What is the InChIKey of 7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole?
The InChIKey is YWXZORLDEQCJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O/c1-7-21-39-30(14-1)31-15-2-8-22-40(31)51(39)41-23-9-3-18-34(41)48-36(20-13-24-42(48)51)49-52-43-25-10-4-19-35(43)50(53-49)54-44-26-11-5-16-32(44)37-28-38-33-17-6-12-27-46(33)55-47(38)29-45(37)54/h1-29H.
What are the key properties of 7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole?
7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole has a molecular weight of 699.81 g/mol, XLogP of 12.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 126536578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).