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

C51H29N3O — CID 137433742

IUPAC2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)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)50-52-47-36-20-7-12-27-45(36)55-49(47)48(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
InChIKeyNIXPJBWZGLVQLH-UHFFFAOYSA-N
MW699.81 g/mol
LogP12.64
Rot. Bonds2

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

2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 137433742) 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]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID137433742
Molecular FormulaC51H29N3O
Molecular Weight699.81 g/mol
Exact Mass699.23
IUPAC Name2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)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)50-52-47-36-20-7-12-27-45(36)55-49(47)48(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
InChIKeyNIXPJBWZGLVQLH-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]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391848
4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146392119
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 153453065
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-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433546
2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 138746294
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-dibenzofuran-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 146392071
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
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-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
5-[9,9-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 146391602

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 137433742) is 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)nc4c3oc3ccccc34)cccc21.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is NIXPJBWZGLVQLH-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)50-52-47-36-20-7-12-27-45(36)55-49(47)48(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 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-benzo[b]carbazol-5-yl-4-(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 2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 137433742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).