5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline

C42H27N5 — CID 176785106

IUPAC5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3cc(-c4ccc(-c5cccc(-n6nc7ccccc7n6)c5)cc4)c4ccc(-c5ccccc5)nc4c3n2)cc1
InChIInChI=1S/C42H27N5/c1-3-10-30(11-4-1)37-24-22-33-27-36(35-23-25-38(31-12-5-2-6-13-31)44-42(35)41(33)43-37)29-20-18-28(19-21-29)32-14-9-15-34(26-32)47-45-39-16-7-8-17-40(39)46-47/h1-27H
InChIKeyLUNIQNDKFFDNDL-UHFFFAOYSA-N
MW601.71 g/mol
LogP10.18
Rot. Bonds5

About 5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline

5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline (PubChem CID 176785106) has the molecular formula C42H27N5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline
PubChem CID176785106
Molecular FormulaC42H27N5
Molecular Weight601.71 g/mol
Exact Mass601.23
IUPAC Name5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3cc(-c4ccc(-c5cccc(-n6nc7ccccc7n6)c5)cc4)c4ccc(-c5ccccc5)nc4c3n2)cc1
InChIInChI=1S/C42H27N5/c1-3-10-30(11-4-1)37-24-22-33-27-36(35-23-25-38(31-12-5-2-6-13-31)44-42(35)41(33)43-37)29-20-18-28(19-21-29)32-14-9-15-34(26-32)47-45-39-16-7-8-17-40(39)46-47/h1-27H
InChIKeyLUNIQNDKFFDNDL-UHFFFAOYSA-N
XLogP10.18
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 168818398
5-[2-(benzotriazol-2-yl)phenyl]-2-phenyl-9-pyridin-2-yl-1,10-phenanthroline
CID 176785202
4,9-diphenyl-2-[4-(9-phenylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline
CID 59010497
2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010455
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline
CID 139445650
7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline;2-phenyl-7-[4-(6-phenylphenanthren-1-yl)phenyl]benzo[b][1,10]phenanthroline
CID 157079025
2,9-bis[3-(3,6-diphenylcarbazol-9-yl)phenyl]-4,7-diphenylbenzo[h]quinoline
CID 118528083
5-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-4-ylphenyl)benzo[e]benzotriazole
CID 118631091
2,4,6-triphenyl-9-(9-phenyl-1,10-phenanthrolin-2-yl)triazolo[4,5-k]phenanthridine
CID 165383368
2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 170441193

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline?
The IUPAC name of 5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline (CID 176785106) is 5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline?
The canonical SMILES for 5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline is c1ccc(-c2ccc3cc(-c4ccc(-c5cccc(-n6nc7ccccc7n6)c5)cc4)c4ccc(-c5ccccc5)nc4c3n2)cc1.
What is the InChIKey of 5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline?
The InChIKey is LUNIQNDKFFDNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5/c1-3-10-30(11-4-1)37-24-22-33-27-36(35-23-25-38(31-12-5-2-6-13-31)44-42(35)41(33)43-37)29-20-18-28(19-21-29)32-14-9-15-34(26-32)47-45-39-16-7-8-17-40(39)46-47/h1-27H.
What are the key properties of 5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline?
5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline has a molecular weight of 601.71 g/mol, XLogP of 10.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(benzotriazol-2-yl)phenyl]phenyl]-2,9-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 176785106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).