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

C51H31N3O — CID 153453065

IUPAC2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5oc6ccccc6c45)cccc32)cc1
InChIInChI=1S/C51H31N3O/c1-3-18-34(19-4-1)51(35-20-5-2-6-21-35)41-26-12-9-23-37(41)46-39(25-15-27-42(46)51)48-47-38-24-11-14-29-45(38)55-49(47)53-50(52-48)54-43-28-13-10-22-36(43)40-30-32-16-7-8-17-33(32)31-44(40)54/h1-31H
InChIKeyAXNZWNYGLUIWQL-UHFFFAOYSA-N
MW701.83 g/mol
LogP12.66
Rot. Bonds4

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

2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 153453065) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine
PubChem CID153453065
Molecular FormulaC51H31N3O
Molecular Weight701.83 g/mol
Exact Mass701.25
IUPAC Name2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5oc6ccccc6c45)cccc32)cc1
InChIInChI=1S/C51H31N3O/c1-3-18-34(19-4-1)51(35-20-5-2-6-21-35)41-26-12-9-23-37(41)46-39(25-15-27-42(46)51)48-47-38-24-11-14-29-45(38)55-49(47)53-50(52-48)54-43-28-13-10-22-36(43)40-30-32-16-7-8-17-33(32)31-44(40)54/h1-31H
InChIKeyAXNZWNYGLUIWQL-UHFFFAOYSA-N
XLogP12.66
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine;2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;5-[4-(9,9-diphenylfluoren-3-yl)-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl]benzo[b]carbazole
CID 159767383
2-benzo[b]carbazol-5-yl-4-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433742
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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
CID 162472983
3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391949
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'-spirobi[fluorene]-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146391848
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-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
2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-c]carbazol-5-yl]-4-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
CID 163430992
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine
CID 129224842
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146392122
22-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621638

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 153453065) is 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4nc(-n5c6ccccc6c6cc7ccccc7cc65)nc5oc6ccccc6c45)cccc32)cc1.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is AXNZWNYGLUIWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-3-18-34(19-4-1)51(35-20-5-2-6-21-35)41-26-12-9-23-37(41)46-39(25-15-27-42(46)51)48-47-38-24-11-14-29-45(38)55-49(47)53-50(52-48)54-43-28-13-10-22-36(43)40-30-32-16-7-8-17-33(32)31-44(40)54/h1-31H.
What are the key properties of 2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine?
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 701.83 g/mol, XLogP of 12.66, 4 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-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 153453065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).