2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile

C68H40N6 — CID 168853215

IUPAC2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2ccccc2-c2ccccc2)c2ccc3ccc(-c4ccccc4-c4ccc5ccc6c(-c7ccccc7-c7ccccc7)cc(-c7ccccc7C#N)nc6c5n4)nc3c2n1
InChIInChI=1S/C68H40N6/c1-70-60-31-17-16-30-57(60)64-41-59(52-27-13-11-24-49(52)44-20-6-3-7-21-44)56-37-33-46-35-39-62(72-66(46)68(56)74-64)54-29-15-14-28-53(54)61-38-34-45-32-36-55-58(51-26-12-10-23-48(51)43-18-4-2-5-19-43)40-63(73-67(55)65(45)71-61)50-25-9-8-22-47(50)42-69/h2-41H
InChIKeyPLMWKFRQQRUETQ-UHFFFAOYSA-N
MW941.11 g/mol
LogP17.64
Rot. Bonds8

About 2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile

2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile (PubChem CID 168853215) has the molecular formula C68H40N6 and a molecular weight of 941.11 g/mol. Its IUPAC name is 2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
PubChem CID168853215
Molecular FormulaC68H40N6
Molecular Weight941.11 g/mol
Exact Mass940.33
IUPAC Name2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2ccccc2-c2ccccc2)c2ccc3ccc(-c4ccccc4-c4ccc5ccc6c(-c7ccccc7-c7ccccc7)cc(-c7ccccc7C#N)nc6c5n4)nc3c2n1
InChIInChI=1S/C68H40N6/c1-70-60-31-17-16-30-57(60)64-41-59(52-27-13-11-24-49(52)44-20-6-3-7-21-44)56-37-33-46-35-39-62(72-66(46)68(56)74-64)54-29-15-14-28-53(54)61-38-34-45-32-36-55-58(51-26-12-10-23-48(51)43-18-4-2-5-19-43)40-63(73-67(55)65(45)71-61)50-25-9-8-22-47(50)42-69/h2-41H
InChIKeyPLMWKFRQQRUETQ-UHFFFAOYSA-N
XLogP17.64
TPSA79.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.11
LogP ≤ 517.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(2,6-diphenylbenzo[h]quinolin-4-yl)benzonitrile
CID 70958757
6-(2-isocyanophenyl)-2,3-diphenylpyridine
CID 59294441
2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448036
2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline
CID 168818387
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile
CID 58274137
2-phenyl-9-[4-[2-[2-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010512
2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
CID 155761279
2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
CID 155761229
2,6-bis[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 162119979
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanophenyl)dibenzofuran-2-yl]benzonitrile
CID 140963201
2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 168818398

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?
The IUPAC name of 2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile (CID 168853215) is 2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile.
What is the SMILES notation for 2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?
The canonical SMILES for 2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1cc(-c2ccccc2-c2ccccc2)c2ccc3ccc(-c4ccccc4-c4ccc5ccc6c(-c7ccccc7-c7ccccc7)cc(-c7ccccc7C#N)nc6c5n4)nc3c2n1.
What is the InChIKey of 2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?
The InChIKey is PLMWKFRQQRUETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N6/c1-70-60-31-17-16-30-57(60)64-41-59(52-27-13-11-24-49(52)44-20-6-3-7-21-44)56-37-33-46-35-39-62(72-66(46)68(56)74-64)54-29-15-14-28-53(54)61-38-34-45-32-36-55-58(51-26-12-10-23-48(51)43-18-4-2-5-19-43)40-63(73-67(55)65(45)71-61)50-25-9-8-22-47(50)42-69/h2-41H.
What are the key properties of 2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?
2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile has a molecular weight of 941.11 g/mol, XLogP of 17.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2-[9-(2-isocyanophenyl)-7-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-4-(2-phenylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile is sourced from PubChem (CID 168853215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).