4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine

C51H29N3O — CID 146392119

IUPAC4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)c4oc5ccccc5c4n3)cccc21
InChIInChI=1S/C51H29N3O/c1-2-15-31-29-44-38(28-30(31)14-1)34-18-6-11-26-43(34)54(44)50-48-47(36-20-7-12-27-45(36)55-48)52-49(53-50)37-21-13-25-42-46(37)35-19-5-10-24-41(35)51(42)39-22-8-3-16-32(39)33-17-4-9-23-40(33)51/h1-29H
InChIKeyOHAYFSUBOJZORW-UHFFFAOYSA-N
MW699.81 g/mol
LogP12.64
Rot. Bonds2

About 4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine

4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 146392119) has the molecular formula C51H29N3O and a molecular weight of 699.81 g/mol. Its IUPAC name is 4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID146392119
Molecular FormulaC51H29N3O
Molecular Weight699.81 g/mol
Exact Mass699.23
IUPAC Name4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)c4oc5ccccc5c4n3)cccc21
InChIInChI=1S/C51H29N3O/c1-2-15-31-29-44-38(28-30(31)14-1)34-18-6-11-26-43(34)54(44)50-48-47(36-20-7-12-27-45(36)55-48)52-49(53-50)37-21-13-25-42-46(37)35-19-5-10-24-41(35)51(42)39-22-8-3-16-32(39)33-17-4-9-23-40(33)51/h1-29H
InChIKeyOHAYFSUBOJZORW-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

2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433742
5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146391930
7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole
CID 126536578
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391848
4-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-3-yl)-[1]benzofuro[2,3-d]pyrimidine;4-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[3,2-d]pyrimidine;4-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-[2-(9,9-diphenylfluoren-4-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole;methane
CID 160818267
5-[9,9-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 146391602
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 153453065
4-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-2-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine
CID 146392168
4-carbazol-9-yl-2-[2-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 177271432
8-benzo[b]carbazol-5-yl-2,4-dinaphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 134393744
4-carbazol-9-yl-2-(4-carbazol-9-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177271441
4-(3,5-diphenylphenyl)-2-spiro[fluorene-9,20'-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11,13,15,17,22,24,26,28,30,32,34,36-octadecaene]-4-yl-[1]benzofuro[3,2-d]pyrimidine
CID 155186218

Frequently Asked Questions

What is the IUPAC name of 4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 146392119) is 4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)c4oc5ccccc5c4n3)cccc21.
What is the InChIKey of 4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OHAYFSUBOJZORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O/c1-2-15-31-29-44-38(28-30(31)14-1)34-18-6-11-26-43(34)54(44)50-48-47(36-20-7-12-27-45(36)55-48)52-49(53-50)37-21-13-25-42-46(37)35-19-5-10-24-41(35)51(42)39-22-8-3-16-32(39)33-17-4-9-23-40(33)51/h1-29H.
What are the key properties of 4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine 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 4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 146392119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).