3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile

C77H47N5 — CID 153458014

IUPAC3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5cccc(C#N)c5)nc4)cc(-c4ccccc4-c4cnc(-c5ccccc5)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cn2)c1
InChIInChI=1S/C77H47N5/c1-79-60-22-16-21-54(43-60)76-38-35-56(48-81-76)62-24-6-8-26-64(62)58-40-57(63-25-7-5-23-61(63)55-34-37-75(80-47-55)53-20-15-17-50(39-53)46-78)41-59(42-58)65-27-9-10-28-66(65)74-49-82-77(51-18-3-2-4-19-51)45-72(74)52-33-36-71-69-31-12-11-29-67(69)68-30-13-14-32-70(68)73(71)44-52/h2-45,47-49H
InChIKeyFCWOPJJFGRMQBF-UHFFFAOYSA-N
MW1042.26 g/mol
LogP20.42
Rot. Bonds10

About 3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile

3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile (PubChem CID 153458014) has the molecular formula C77H47N5 and a molecular weight of 1042.26 g/mol. Its IUPAC name is 3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile
PubChem CID153458014
Molecular FormulaC77H47N5
Molecular Weight1042.26 g/mol
Exact Mass1041.38
IUPAC Name3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5cccc(C#N)c5)nc4)cc(-c4ccccc4-c4cnc(-c5ccccc5)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cn2)c1
InChIInChI=1S/C77H47N5/c1-79-60-22-16-21-54(43-60)76-38-35-56(48-81-76)62-24-6-8-26-64(62)58-40-57(63-25-7-5-23-61(63)55-34-37-75(80-47-55)53-20-15-17-50(39-53)46-78)41-59(42-58)65-27-9-10-28-66(65)74-49-82-77(51-18-3-2-4-19-51)45-72(74)52-33-36-71-69-31-12-11-29-67(69)68-30-13-14-32-70(68)73(71)44-52/h2-45,47-49H
InChIKeyFCWOPJJFGRMQBF-UHFFFAOYSA-N
XLogP20.42
TPSA66.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.26
LogP ≤ 520.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

iridium(3+);3-[5-[2-[3-[2-[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzene-4-ide-1-carbonitrile
CID 153458013
5-[2-[3,5-bis[2-[6-[3-(2-triphenylen-2-ylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
CID 148801621
4,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3-isocyanophenyl)benzonitrile;3-[4-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-isocyano-5-[3-(5-phenyl-2-pyridinyl)-6-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]benzonitrile;2-(3-cyanophenyl)-4,5-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 159083792
5-[2-[3,5-bis[2-[6-[3-(2-phenylethynyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2-phenylethynyl)phenyl]pyridine
CID 153429602
2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile
CID 140769539
3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 140808030
2-phenyl-5-[2-[3-[2-[6-(3-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine
CID 134191385
3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile
CID 165148306
2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile
CID 155646657
2-[9-[2-(3-cyanophenyl)-4-(2,6-diphenylpyrimidin-4-yl)-6-(3-isocyanophenyl)phenyl]carbazol-3-yl]benzonitrile
CID 155656586
5-[2-[3,5-bis[2-[6-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]pyridine
CID 153429712
2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 155656677

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile (CID 153458014) is 3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5cccc(C#N)c5)nc4)cc(-c4ccccc4-c4cnc(-c5ccccc5)cc4-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cn2)c1.
What is the InChIKey of 3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile?
The InChIKey is FCWOPJJFGRMQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H47N5/c1-79-60-22-16-21-54(43-60)76-38-35-56(48-81-76)62-24-6-8-26-64(62)58-40-57(63-25-7-5-23-61(63)55-34-37-75(80-47-55)53-20-15-17-50(39-53)46-78)41-59(42-58)65-27-9-10-28-66(65)74-49-82-77(51-18-3-2-4-19-51)45-72(74)52-33-36-71-69-31-12-11-29-67(69)68-30-13-14-32-70(68)73(71)44-52/h2-45,47-49H.
What are the key properties of 3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile?
3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile has a molecular weight of 1042.26 g/mol, XLogP of 20.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 153458014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).