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

C51H29N3O — CID 146391848

IUPAC2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)ccc21
InChIInChI=1S/C51H29N3O/c1-2-14-31-29-45-39(27-30(31)13-1)36-18-6-11-23-44(36)54(45)50-52-47(49-48(53-50)37-19-7-12-24-46(37)55-49)32-25-26-43-38(28-32)35-17-5-10-22-42(35)51(43)40-20-8-3-15-33(40)34-16-4-9-21-41(34)51/h1-29H
InChIKeyZPQDRPCSFBKVKT-UHFFFAOYSA-N
MW699.81 g/mol
LogP12.64
Rot. Bonds2

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

2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 146391848) has the molecular formula C51H29N3O and a molecular weight of 699.81 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID146391848
Molecular FormulaC51H29N3O
Molecular Weight699.81 g/mol
Exact Mass699.23
IUPAC Name2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)ccc21
InChIInChI=1S/C51H29N3O/c1-2-14-31-29-45-39(27-30(31)13-1)36-18-6-11-23-44(36)54(45)50-52-47(49-48(53-50)37-19-7-12-24-46(37)55-49)32-25-26-43-38(28-32)35-17-5-10-22-42(35)51(43)40-20-8-3-15-33(40)34-16-4-9-21-41(34)51/h1-29H
InChIKeyZPQDRPCSFBKVKT-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
2-(3,3-dimethyl-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 126718509
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882
2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433546
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-[4-(9,9-dimethylfluoren-2-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
CID 157190729
2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 138746294
4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146392119
4-[9,9-dimethyl-6-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-4'-yl]fluoren-2-yl]-2-spiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-yl-[1]benzofuro[3,2-d]pyrimidine
CID 163680391
7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 167185289
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(3-naphthalen-1-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162472826
2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130258549

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 146391848) is 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)ccc21.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is ZPQDRPCSFBKVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O/c1-2-14-31-29-45-39(27-30(31)13-1)36-18-6-11-23-44(36)54(45)50-52-47(49-48(53-50)37-19-7-12-24-46(37)55-49)32-25-26-43-38(28-32)35-17-5-10-22-42(35)51(43)40-20-8-3-15-33(40)34-16-4-9-21-41(34)51/h1-29H.
What are the key properties of 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-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 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 146391848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).