4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile

C90H58BClN8O2 — CID 164961352

IUPAC4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-n4nc5cc(-c6ccccc6)c(-c6cc7ccccc7c7ccccc67)cc5n4)cc3)cc2)cc1.N#Cc1ccc(-c2ccc(-c3ccc(-n4nc5cc(Cl)c(-c6ccccc6)cc5n4)cc3)cc2)cc1.OB(O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C45H28N4.C31H19ClN4.C14H11BO2/c46-29-30-14-16-31(17-15-30)32-18-20-33(21-19-32)34-22-24-37(25-23-34)49-47-44-27-41(35-8-2-1-3-9-35)43(28-45(44)48-49)42-26-36-10-4-5-11-38(36)39-12-6-7-13-40(39)42;32-29-19-31-30(18-28(29)26-4-2-1-3-5-26)34-36(35-31)27-16-14-25(15-17-27)24-12-10-23(11-13-24)22-8-6-21(20-33)7-9-22;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-28H;1-19H;1-9,16-17H
InChIKeyBWRJCDZJTRHVEQ-UHFFFAOYSA-N
MW1329.77 g/mol
LogP20.89
Rot. Bonds10

About 4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile

4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile (PubChem CID 164961352) has the molecular formula C90H58BClN8O2 and a molecular weight of 1329.77 g/mol. Its IUPAC name is 4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile
PubChem CID164961352
Molecular FormulaC90H58BClN8O2
Molecular Weight1329.77 g/mol
Exact Mass1328.45
IUPAC Name4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-n4nc5cc(-c6ccccc6)c(-c6cc7ccccc7c7ccccc67)cc5n4)cc3)cc2)cc1.N#Cc1ccc(-c2ccc(-c3ccc(-n4nc5cc(Cl)c(-c6ccccc6)cc5n4)cc3)cc2)cc1.OB(O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C45H28N4.C31H19ClN4.C14H11BO2/c46-29-30-14-16-31(17-15-30)32-18-20-33(21-19-32)34-22-24-37(25-23-34)49-47-44-27-41(35-8-2-1-3-9-35)43(28-45(44)48-49)42-26-36-10-4-5-11-38(36)39-12-6-7-13-40(39)42;32-29-19-31-30(18-28(29)26-4-2-1-3-5-26)34-36(35-31)27-16-14-25(15-17-27)24-12-10-23(11-13-24)22-8-6-21(20-33)7-9-22;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-28H;1-19H;1-9,16-17H
InChIKeyBWRJCDZJTRHVEQ-UHFFFAOYSA-N
XLogP20.89
TPSA149.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.77
LogP ≤ 520.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole
CID 164817879
9-(4-chloro-2,5-diphenylphenyl)phenanthrene
CID 170067041
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile
CID 118858271
phenanthren-9-ylboronic acid
CID 158011086
4-[4-[5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-1-yl]benzonitrile
CID 146653688
4-[7-[3-(2,4-diphenylphenyl)phenyl]triphenylen-2-yl]benzonitrile
CID 139394624
4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;13-(3-phenanthren-9-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 165080129
3-[2-[4-[2-(3-cyanophenyl)-4-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 170135742
4-[4-[N-(4-carbazol-9-ylphenyl)-4-(4-phenanthren-9-ylphenyl)anilino]phenyl]benzonitrile
CID 146580569
4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
CID 167057072

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile (CID 164961352) is 4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(-n4nc5cc(-c6ccccc6)c(-c6cc7ccccc7c7ccccc67)cc5n4)cc3)cc2)cc1.N#Cc1ccc(-c2ccc(-c3ccc(-n4nc5cc(Cl)c(-c6ccccc6)cc5n4)cc3)cc2)cc1.OB(O)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile?
The InChIKey is BWRJCDZJTRHVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4.C31H19ClN4.C14H11BO2/c46-29-30-14-16-31(17-15-30)32-18-20-33(21-19-32)34-22-24-37(25-23-34)49-47-44-27-41(35-8-2-1-3-9-35)43(28-45(44)48-49)42-26-36-10-4-5-11-38(36)39-12-6-7-13-40(39)42;32-29-19-31-30(18-28(29)26-4-2-1-3-5-26)34-36(35-31)27-16-14-25(15-17-27)24-12-10-23(11-13-24)22-8-6-21(20-33)7-9-22;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-28H;1-19H;1-9,16-17H.
What are the key properties of 4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile?
4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile has a molecular weight of 1329.77 g/mol, XLogP of 20.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-chloro-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile;phenanthren-9-ylboronic acid;4-[4-[4-(5-phenanthren-9-yl-6-phenylbenzotriazol-2-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 164961352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).