2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline

C29H18N6 — CID 176785251

IUPAC2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline
SMILESc1ccc(-n2nc3ccc(-c4ccc5ccc6ccc(-c7ccccn7)nc6c5n4)cc3n2)cc1
InChIInChI=1S/C29H18N6/c1-2-6-22(7-3-1)35-33-26-16-13-21(18-27(26)34-35)23-14-11-19-9-10-20-12-15-25(24-8-4-5-17-30-24)32-29(20)28(19)31-23/h1-18H
InChIKeyVXXTWFVNDDKHPJ-UHFFFAOYSA-N
MW450.51 g/mol
LogP6.25
Rot. Bonds3

About 2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline

2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline (PubChem CID 176785251) has the molecular formula C29H18N6 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline
PubChem CID176785251
Molecular FormulaC29H18N6
Molecular Weight450.51 g/mol
Exact Mass450.16
IUPAC Name2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline
SMILESc1ccc(-n2nc3ccc(-c4ccc5ccc6ccc(-c7ccccn7)nc6c5n4)cc3n2)cc1
InChIInChI=1S/C29H18N6/c1-2-6-22(7-3-1)35-33-26-16-13-21(18-27(26)34-35)23-14-11-19-9-10-20-12-15-25(24-8-4-5-17-30-24)32-29(20)28(19)31-23/h1-18H
InChIKeyVXXTWFVNDDKHPJ-UHFFFAOYSA-N
XLogP6.25
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(10-phenylanthracen-9-yl)phenyl]-5-(6-pyridin-2-yl-2-pyridinyl)benzotriazole
CID 58050360
2-(4-naphthalen-2-ylphenyl)-4,6-bis(6-pyridin-2-yl-2-pyridinyl)benzotriazole
CID 58050362
2-pyridin-2-yl-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167567
22-(3-pyridin-2-ylphenyl)-52,55-diazatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene
CID 140920150
2-(1-phenylbenzimidazol-5-yl)-1,10-phenanthroline
CID 156575569
5-[2-(benzotriazol-2-yl)phenyl]-2-phenyl-9-pyridin-2-yl-1,10-phenanthroline
CID 176785202
2,4-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]triazolo[4,5-k]phenanthridine;6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine
CID 167651908
7-phenyl-2-[6-(6-pyridin-2-yl-2-pyridinyl)quinolin-2-yl]benzo[b][1,10]phenanthroline
CID 134559802
2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline
CID 171732230
2-[3-(2-phenylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline
CID 171732312
2-[3-(1,10-phenanthrolin-2-yl)-5-[7-(2-pyridin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-phenyl-9-[4-[7-(2-pyridin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;5-[3-[7-(2-pyridin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 165006532
2-[6-(2,6-dipyridin-2-yl-4-pyridinyl)anthracen-2-yl]-9-phenyl-1,10-phenanthroline
CID 174135071

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline?
The IUPAC name of 2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline (CID 176785251) is 2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline.
What is the SMILES notation for 2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline?
The canonical SMILES for 2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline is c1ccc(-n2nc3ccc(-c4ccc5ccc6ccc(-c7ccccn7)nc6c5n4)cc3n2)cc1.
What is the InChIKey of 2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline?
The InChIKey is VXXTWFVNDDKHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N6/c1-2-6-22(7-3-1)35-33-26-16-13-21(18-27(26)34-35)23-14-11-19-9-10-20-12-15-25(24-8-4-5-17-30-24)32-29(20)28(19)31-23/h1-18H.
What are the key properties of 2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline?
2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline has a molecular weight of 450.51 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylbenzotriazol-5-yl)-9-pyridin-2-yl-1,10-phenanthroline is sourced from PubChem (CID 176785251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).