5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole

C51H32N4 — CID 164817879

IUPAC5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-c4cc5nn(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)nc5cc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C51H32N4/c1-52-42-27-23-37(24-28-42)35-17-15-34(16-18-35)36-19-21-39(22-20-36)49-33-51-50(32-48(49)38-9-3-2-4-10-38)53-55(54-51)43-29-25-40(26-30-43)47-31-41-11-5-6-12-44(41)45-13-7-8-14-46(45)47/h2-33H
InChIKeyHQKHOAFUESOHEI-UHFFFAOYSA-N
MW700.85 g/mol
LogP13.61
Rot. Bonds6

About 5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole

5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole (PubChem CID 164817879) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole.

Molecular Properties

Compound Name5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole
PubChem CID164817879
Molecular FormulaC51H32N4
Molecular Weight700.85 g/mol
Exact Mass700.26
IUPAC Name5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-c4cc5nn(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)nc5cc4-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C51H32N4/c1-52-42-27-23-37(24-28-42)35-17-15-34(16-18-35)36-19-21-39(22-20-36)49-33-51-50(32-48(49)38-9-3-2-4-10-38)53-55(54-51)43-29-25-40(26-30-43)47-31-41-11-5-6-12-44(41)45-13-7-8-14-46(45)47/h2-33H
InChIKeyHQKHOAFUESOHEI-UHFFFAOYSA-N
XLogP13.61
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

6-[4-(4-isocyanophenyl)phenyl]-2-(4-phenanthren-9-ylphenyl)-4-phenyl-1,3-benzoxazole
CID 163809955
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
2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164766402
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
3,6-bis[4-(4-phenanthren-9-ylphenyl)phenyl]-9-(4-phenylphenyl)carbazole
CID 118972103
ethane;9-(4-phenanthren-9-ylphenyl)-3,6-bis(4-phenylphenyl)carbazole
CID 144989994
3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole
CID 158711689
3,6-bis(4-phenanthren-9-yl-2-phenylphenyl)-9-(4-phenylphenyl)carbazole
CID 118971958
3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
CID 158623914
3,5-bis(4-phenanthren-9-ylphenyl)-1-(4-phenylphenyl)indole
CID 126620677
3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306
9-[3-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene;9-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 158676895

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole?
The IUPAC name of 5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole (CID 164817879) is 5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole.
What is the SMILES notation for 5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole?
The canonical SMILES for 5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole is [C-]#[N+]c1ccc(-c2ccc(-c3ccc(-c4cc5nn(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)nc5cc4-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole?
The InChIKey is HQKHOAFUESOHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-52-42-27-23-37(24-28-42)35-17-15-34(16-18-35)36-19-21-39(22-20-36)49-33-51-50(32-48(49)38-9-3-2-4-10-38)53-55(54-51)43-29-25-40(26-30-43)47-31-41-11-5-6-12-44(41)45-13-7-8-14-46(45)47/h2-33H.
What are the key properties of 5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole?
5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole has a molecular weight of 700.85 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-2-(4-phenanthren-9-ylphenyl)-6-phenylbenzotriazole is sourced from PubChem (CID 164817879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).