2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline

C37H21N3O — CID 153277486

IUPAC2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline
SMILES[C-]#[N+]c1ccccc1-c1ccc(-c2cccc3oc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)cc1
InChIInChI=1S/C37H21N3O/c1-38-32-9-3-2-7-28(32)23-11-13-24(14-12-23)29-8-4-10-34-35(29)30-22-27(18-20-33(30)41-34)31-19-17-26-16-15-25-6-5-21-39-36(25)37(26)40-31/h2-22H
InChIKeyROEJSPGJWPMMQE-UHFFFAOYSA-N
MW523.60 g/mol
LogP10.23
Rot. Bonds3

About 2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline

2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline (PubChem CID 153277486) has the molecular formula C37H21N3O and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline
PubChem CID153277486
Molecular FormulaC37H21N3O
Molecular Weight523.60 g/mol
Exact Mass523.17
IUPAC Name2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline
SMILES[C-]#[N+]c1ccccc1-c1ccc(-c2cccc3oc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)cc1
InChIInChI=1S/C37H21N3O/c1-38-32-9-3-2-7-28(32)23-11-13-24(14-12-23)29-8-4-10-34-35(29)30-22-27(18-20-33(30)41-34)31-19-17-26-16-15-25-6-5-21-39-36(25)37(26)40-31/h2-22H
InChIKeyROEJSPGJWPMMQE-UHFFFAOYSA-N
XLogP10.23
TPSA43.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]benzonitrile
CID 146990897
2-[9-[4-(1-methylbenzimidazol-2-yl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline
CID 142462530
2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline
CID 149309366
10-(8-naphthalen-1-yldibenzofuran-1-yl)benzo[h]quinoline
CID 146301174
2-(4-dibenzofuran-1-ylphenyl)-9-phenyl-1,10-phenanthroline
CID 90049774
10-(8-benzo[h]quinolin-10-yldibenzofuran-2-yl)benzo[h]quinoline
CID 146301042
2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 118503436
2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline
CID 146511117
2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 123640065
2-dibenzofuran-2-yl-9-(4-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 90049891
2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline
CID 158282124
2-[4-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 168774617

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline (CID 153277486) is 2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline is [C-]#[N+]c1ccccc1-c1ccc(-c2cccc3oc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)cc1.
What is the InChIKey of 2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline?
The InChIKey is ROEJSPGJWPMMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3O/c1-38-32-9-3-2-7-28(32)23-11-13-24(14-12-23)29-8-4-10-34-35(29)30-22-27(18-20-33(30)41-34)31-19-17-26-16-15-25-6-5-21-39-36(25)37(26)40-31/h2-22H.
What are the key properties of 2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline?
2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline has a molecular weight of 523.60 g/mol, XLogP of 10.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(2-isocyanophenyl)phenyl]dibenzofuran-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 153277486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).