3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine

C53H33N3 — CID 118332288

IUPAC3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc45)ccc3c3c2ccc2ccccc23)cc1
InChIInChI=1S/C53H33N3/c1-2-13-35(14-3-1)53-48-25-22-34-12-4-5-17-42(34)52(48)47-24-23-36(31-49(47)56-53)50-43-18-6-8-20-45(43)51(46-21-9-7-19-44(46)50)41-29-39(37-15-10-26-54-32-37)28-40(30-41)38-16-11-27-55-33-38/h1-33H
InChIKeyJPTMPMKFWRDQFP-UHFFFAOYSA-N
MW711.87 g/mol
LogP13.97
Rot. Bonds5

About 3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine

3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine (PubChem CID 118332288) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine.

Molecular Properties

Compound Name3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
PubChem CID118332288
Molecular FormulaC53H33N3
Molecular Weight711.87 g/mol
Exact Mass711.27
IUPAC Name3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc45)ccc3c3c2ccc2ccccc23)cc1
InChIInChI=1S/C53H33N3/c1-2-13-35(14-3-1)53-48-25-22-34-12-4-5-17-42(34)52(48)47-24-23-36(31-49(47)56-53)50-43-18-6-8-20-45(43)51(46-21-9-7-19-44(46)50)41-29-39(37-15-10-26-54-32-37)28-40(30-41)38-16-11-27-55-33-38/h1-33H
InChIKeyJPTMPMKFWRDQFP-UHFFFAOYSA-N
XLogP13.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-(3-pyridin-3-ylphenyl)benzo[k]phenanthridine
CID 118332103
18-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 129119534
6-[4-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
CID 122666027
6-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665786
6-phenyl-8-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]benzo[k]phenanthridine
CID 118332209
6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
CID 123563409
6-[3-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665527
15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 129037760
10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122472009
4,7-diphenyl-2-[3-phenyl-5-[4-(4-pyridin-3-ylphenyl)phenyl]phenyl]quinazoline
CID 118552649
2-phenyl-3-[6-(10-pyridin-3-ylanthracen-9-yl)naphthalen-2-yl]quinoxaline
CID 164771483
3-(3,5-dipyridin-3-ylphenyl)-6,13-bis(4-fluorophenyl)-7,14-dimethylquinolino[4,3-j]phenanthridine
CID 134595971

Frequently Asked Questions

What is the IUPAC name of 3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine?
The IUPAC name of 3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine (CID 118332288) is 3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine.
What is the SMILES notation for 3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine?
The canonical SMILES for 3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine is c1ccc(-c2nc3cc(-c4c5ccccc5c(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c5ccccc45)ccc3c3c2ccc2ccccc23)cc1.
What is the InChIKey of 3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine?
The InChIKey is JPTMPMKFWRDQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-2-13-35(14-3-1)53-48-25-22-34-12-4-5-17-42(34)52(48)47-24-23-36(31-49(47)56-53)50-43-18-6-8-20-45(43)51(46-21-9-7-19-44(46)50)41-29-39(37-15-10-26-54-32-37)28-40(30-41)38-16-11-27-55-33-38/h1-33H.
What are the key properties of 3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine?
3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine has a molecular weight of 711.87 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine is sourced from PubChem (CID 118332288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).