3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine

C117H71N11 — CID 164979377

IUPAC3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine
SMILESN#Cc1cccc(-c2cc(-c3ccc(-c4ccc5ccc6nc7ccccc7cc6c5c4)cc3)nc(-c3ccccc3)n2)c1.[C-]#[N+]c1cccc(-c2nc(-c3ccccc3)cc(-c3ccc(-c4cccc5cc6c(ccc7ccccc76)nc45)cc3)n2)c1.c1ccc(-c2nc(-c3ccc(-c4ccc5cc6c(ccc7ccccc76)nc5c4)cc3)c3ccccc3n2)cc1
InChIInChI=1S/2C40H24N4.C37H23N3/c1-41-32-14-7-13-31(23-32)40-43-37(28-10-3-2-4-11-28)25-38(44-40)29-19-17-27(18-20-29)34-16-8-12-30-24-35-33-15-6-5-9-26(33)21-22-36(35)42-39(30)34;41-25-26-7-6-11-32(21-26)39-24-38(43-40(44-39)30-8-2-1-3-9-30)29-16-13-27(14-17-29)31-18-15-28-19-20-37-35(34(28)22-31)23-33-10-4-5-12-36(33)42-37;1-2-9-27(10-3-1)37-39-33-13-7-6-12-31(33)36(40-37)26-16-14-24(15-17-26)28-18-19-29-22-32-30-11-5-4-8-25(30)20-21-34(32)38-35(29)23-28/h2-25H;1-24H;1-23H
InChIKeyFGEVTYQRLSZGDH-UHFFFAOYSA-N
MW1630.93 g/mol
LogP29.91
Rot. Bonds11

About 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine

3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine (PubChem CID 164979377) has the molecular formula C117H71N11 and a molecular weight of 1630.93 g/mol. Its IUPAC name is 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine.

Molecular Properties

Compound Name3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine
PubChem CID164979377
Molecular FormulaC117H71N11
Molecular Weight1630.93 g/mol
Exact Mass1629.59
IUPAC Name3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine
SMILESN#Cc1cccc(-c2cc(-c3ccc(-c4ccc5ccc6nc7ccccc7cc6c5c4)cc3)nc(-c3ccccc3)n2)c1.[C-]#[N+]c1cccc(-c2nc(-c3ccccc3)cc(-c3ccc(-c4cccc5cc6c(ccc7ccccc76)nc45)cc3)n2)c1.c1ccc(-c2nc(-c3ccc(-c4ccc5cc6c(ccc7ccccc76)nc5c4)cc3)c3ccccc3n2)cc1
InChIInChI=1S/2C40H24N4.C37H23N3/c1-41-32-14-7-13-31(23-32)40-43-37(28-10-3-2-4-11-28)25-38(44-40)29-19-17-27(18-20-29)34-16-8-12-30-24-35-33-15-6-5-9-26(33)21-22-36(35)42-39(30)34;41-25-26-7-6-11-32(21-26)39-24-38(43-40(44-39)30-8-2-1-3-9-30)29-16-13-27(14-17-29)31-18-15-28-19-20-37-35(34(28)22-31)23-33-10-4-5-12-36(33)42-37;1-2-9-27(10-3-1)37-39-33-13-7-6-12-31(33)36(40-37)26-16-14-24(15-17-26)28-18-19-29-22-32-30-11-5-4-8-25(30)20-21-34(32)38-35(29)23-28/h2-25H;1-24H;1-23H
InChIKeyFGEVTYQRLSZGDH-UHFFFAOYSA-N
XLogP29.91
TPSA144.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001630.93
LogP ≤ 529.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine with MolForge

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Related Compounds

3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 155242485
3-[4-[4-[4-(3-isocyanophenyl)phenyl]-6,8-diphenylquinazolin-2-yl]phenyl]benzonitrile
CID 123522922
3-[4-[4-phenyl-6-[2-[2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174309042
3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 175620932
3-[2,3-bis[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzonitrile
CID 170214886
9-[4-[2-(4-acridin-9-ylphenyl)-6,8-bis(3-phenylphenyl)quinazolin-4-yl]phenyl]acridine;2,4-bis(2-isocyanophenyl)-6,8-bis(3-phenylphenyl)quinazoline;4-[2-(4-cyanophenyl)-6,8-bis(3-phenylphenyl)quinazolin-4-yl]benzonitrile;4-[4-[2-[4-(4-cyanophenyl)phenyl]-6,8-bis(3-phenylphenyl)quinazolin-4-yl]phenyl]benzonitrile;3-[4-(3-isocyanophenyl)-6,8-bis(3-phenylphenyl)quinazolin-2-yl]benzonitrile;2-[4-[4-[4-(2-isocyanophenyl)phenyl]-6,8-bis(3-phenylphenyl)quinazolin-2-yl]phenyl]benzonitrile
CID 160957084
2-[3-(2-cyanophenyl)-2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 155656677
2-[4-[8-(3-isocyanophenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140848189
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
3-[5-(4,6-diphenylpyrimidin-2-yl)-3-(3-isocyanophenyl)-2-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155656612
4-[4-[4-[4-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 162490340
3-[2-[4-[3-(3-cyanophenyl)-4-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[4-(3,6-diphenylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035565

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine?
The IUPAC name of 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine (CID 164979377) is 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine.
What is the SMILES notation for 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine?
The canonical SMILES for 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine is N#Cc1cccc(-c2cc(-c3ccc(-c4ccc5ccc6nc7ccccc7cc6c5c4)cc3)nc(-c3ccccc3)n2)c1.[C-]#[N+]c1cccc(-c2nc(-c3ccccc3)cc(-c3ccc(-c4cccc5cc6c(ccc7ccccc76)nc45)cc3)n2)c1.c1ccc(-c2nc(-c3ccc(-c4ccc5cc6c(ccc7ccccc76)nc5c4)cc3)c3ccccc3n2)cc1.
What is the InChIKey of 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine?
The InChIKey is FGEVTYQRLSZGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H24N4.C37H23N3/c1-41-32-14-7-13-31(23-32)40-43-37(28-10-3-2-4-11-28)25-38(44-40)29-19-17-27(18-20-29)34-16-8-12-30-24-35-33-15-6-5-9-26(33)21-22-36(35)42-39(30)34;41-25-26-7-6-11-32(21-26)39-24-38(43-40(44-39)30-8-2-1-3-9-30)29-16-13-27(14-17-29)31-18-15-28-19-20-37-35(34(28)22-31)23-33-10-4-5-12-36(33)42-37;1-2-9-27(10-3-1)37-39-33-13-7-6-12-31(33)36(40-37)26-16-14-24(15-17-26)28-18-19-29-22-32-30-11-5-4-8-25(30)20-21-34(32)38-35(29)23-28/h2-25H;1-24H;1-23H.
What are the key properties of 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine?
3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine has a molecular weight of 1630.93 g/mol, XLogP of 29.91, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine is sourced from PubChem (CID 164979377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).