2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline

C47H30N4 — CID 170441620

IUPAC2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2cc3cccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)c3c3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C47H30N4/c1-4-12-31(13-5-1)40-30-37-16-10-20-39(42(37)47-43(40)44(34-14-6-2-7-15-34)50-51(47)38-18-8-3-9-19-38)32-21-23-33(24-22-32)41-28-27-36-26-25-35-17-11-29-48-45(35)46(36)49-41/h1-30H
InChIKeyXNTOKLNOOABTDG-UHFFFAOYSA-N
MW650.79 g/mol
LogP11.94
Rot. Bonds5

About 2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline

2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline (PubChem CID 170441620) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline
PubChem CID170441620
Molecular FormulaC47H30N4
Molecular Weight650.79 g/mol
Exact Mass650.25
IUPAC Name2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2cc3cccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)c3c3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C47H30N4/c1-4-12-31(13-5-1)40-30-37-16-10-20-39(42(37)47-43(40)44(34-14-6-2-7-15-34)50-51(47)38-18-8-3-9-19-38)32-21-23-33(24-22-32)41-28-27-36-26-25-35-17-11-29-48-45(35)46(36)49-41/h1-30H
InChIKeyXNTOKLNOOABTDG-UHFFFAOYSA-N
XLogP11.94
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-9-[3-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline
CID 170441624
2-(1,3,4-triphenylbenzo[g]indazol-6-yl)-1,10-phenanthroline
CID 170441418
2-[3-(1,4-diphenylbenzo[g]indazol-3-yl)phenyl]-1,10-phenanthroline
CID 170441350
2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 170441193
2-[3-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 170441382
1,3,4-triphenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzo[g]indazole
CID 170441642
2-[4-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline
CID 166568699
2-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012
2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline
CID 166568774
2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline
CID 167410506
6-(10-naphthalen-2-ylanthracen-9-yl)-1,3,4-triphenylbenzo[g]indazole
CID 170441444
2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline
CID 121460944

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline (CID 170441620) is 2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2cc3cccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)c3c3c2c(-c2ccccc2)nn3-c2ccccc2)cc1.
What is the InChIKey of 2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline?
The InChIKey is XNTOKLNOOABTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-4-12-31(13-5-1)40-30-37-16-10-20-39(42(37)47-43(40)44(34-14-6-2-7-15-34)50-51(47)38-18-8-3-9-19-38)32-21-23-33(24-22-32)41-28-27-36-26-25-35-17-11-29-48-45(35)46(36)49-41/h1-30H.
What are the key properties of 2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline?
2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline has a molecular weight of 650.79 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3,4-triphenylbenzo[g]indazol-9-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 170441620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).