4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

C112H78BBr3N8O3 — CID 160870989

IUPAC4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
SMILESBrc1cc2cc3ccccc3nc2c2ncccc12.CC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc2)OC1(C)C.N#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6cc7ccccc7nc6c6ncccc56)cc4)c4ccccc34)cc2)cc1.Nc1ccc(Br)c2cccnc12.O=Cc1ccccc1Br
InChIInChI=1S/C45H27N3.C35H30BNO2.C16H9BrN2.C9H7BrN2.C7H5BrO/c46-28-29-11-13-30(14-12-29)31-15-17-32(18-16-31)37-23-24-38(40-8-3-2-7-39(37)40)33-19-21-34(22-20-33)42-27-36-26-35-6-1-4-10-43(35)48-44(36)45-41(42)9-5-25-47-45;1-34(2)35(3,4)39-36(38-34)29-19-17-28(18-20-29)31-22-21-30(32-7-5-6-8-33(31)32)27-15-13-26(14-16-27)25-11-9-24(23-37)10-12-25;17-13-9-11-8-10-4-1-2-6-14(10)19-15(11)16-12(13)5-3-7-18-16;10-7-3-4-8(11)9-6(7)2-1-5-12-9;8-7-4-2-1-3-6(7)5-9/h1-27H;5-22H,1-4H3;1-9H;1-5H,11H2;1-5H
InChIKeySLTDYNBTFCEKPS-UHFFFAOYSA-N
MW1834.43 g/mol
LogP29.18
Rot. Bonds9

About 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 160870989) has the molecular formula C112H78BBr3N8O3 and a molecular weight of 1834.43 g/mol. Its IUPAC name is 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
PubChem CID160870989
Molecular FormulaC112H78BBr3N8O3
Molecular Weight1834.43 g/mol
Exact Mass1830.38
IUPAC Name4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
SMILESBrc1cc2cc3ccccc3nc2c2ncccc12.CC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc2)OC1(C)C.N#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6cc7ccccc7nc6c6ncccc56)cc4)c4ccccc34)cc2)cc1.Nc1ccc(Br)c2cccnc12.O=Cc1ccccc1Br
InChIInChI=1S/C45H27N3.C35H30BNO2.C16H9BrN2.C9H7BrN2.C7H5BrO/c46-28-29-11-13-30(14-12-29)31-15-17-32(18-16-31)37-23-24-38(40-8-3-2-7-39(37)40)33-19-21-34(22-20-33)42-27-36-26-35-6-1-4-10-43(35)48-44(36)45-41(42)9-5-25-47-45;1-34(2)35(3,4)39-36(38-34)29-19-17-28(18-20-29)31-22-21-30(32-7-5-6-8-33(31)32)27-15-13-26(14-16-27)25-11-9-24(23-37)10-12-25;17-13-9-11-8-10-4-1-2-6-14(10)19-15(11)16-12(13)5-3-7-18-16;10-7-3-4-8(11)9-6(7)2-1-5-12-9;8-7-4-2-1-3-6(7)5-9/h1-27H;5-22H,1-4H3;1-9H;1-5H,11H2;1-5H
InChIKeySLTDYNBTFCEKPS-UHFFFAOYSA-N
XLogP29.18
TPSA173.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.43
LogP ≤ 529.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (CID 160870989) is 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is Brc1cc2cc3ccccc3nc2c2ncccc12.CC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc2)OC1(C)C.N#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6cc7ccccc7nc6c6ncccc56)cc4)c4ccccc34)cc2)cc1.Nc1ccc(Br)c2cccnc12.O=Cc1ccccc1Br.
What is the InChIKey of 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
The InChIKey is SLTDYNBTFCEKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3.C35H30BNO2.C16H9BrN2.C9H7BrN2.C7H5BrO/c46-28-29-11-13-30(14-12-29)31-15-17-32(18-16-31)37-23-24-38(40-8-3-2-7-39(37)40)33-19-21-34(22-20-33)42-27-36-26-35-6-1-4-10-43(35)48-44(36)45-41(42)9-5-25-47-45;1-34(2)35(3,4)39-36(38-34)29-19-17-28(18-20-29)31-22-21-30(32-7-5-6-8-33(31)32)27-15-13-26(14-16-27)25-11-9-24(23-37)10-12-25;17-13-9-11-8-10-4-1-2-6-14(10)19-15(11)16-12(13)5-3-7-18-16;10-7-3-4-8(11)9-6(7)2-1-5-12-9;8-7-4-2-1-3-6(7)5-9/h1-27H;5-22H,1-4H3;1-9H;1-5H,11H2;1-5H.
What are the key properties of 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?
4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 1834.43 g/mol, XLogP of 29.18, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-5-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;2-bromobenzaldehyde;5-bromobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 160870989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).