N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine

C50H31N5 — CID 134167842

IUPACN-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine
SMILESc1ccc(N(c2cccnc2)c2ccc3ccc4c(-c5ccc6ccc7ccc(-c8ccc(-c9ccccn9)cc8)nc7c6n5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H31N5/c1-2-7-38(8-3-1)55(39-9-6-29-51-31-39)46-28-22-35-18-24-41-40(23-17-34-19-25-42(46)48(35)47(34)41)45-27-21-37-16-15-36-20-26-44(53-49(36)50(37)54-45)33-13-11-32(12-14-33)43-10-4-5-30-52-43/h1-31H
InChIKeyUGBLFNKMYSVHGK-UHFFFAOYSA-N
MW701.83 g/mol
LogP12.94
Rot. Bonds6

About N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine

N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine (PubChem CID 134167842) has the molecular formula C50H31N5 and a molecular weight of 701.83 g/mol. Its IUPAC name is N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine
PubChem CID134167842
Molecular FormulaC50H31N5
Molecular Weight701.83 g/mol
Exact Mass701.26
IUPAC NameN-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine
SMILESc1ccc(N(c2cccnc2)c2ccc3ccc4c(-c5ccc6ccc7ccc(-c8ccc(-c9ccccn9)cc8)nc7c6n5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H31N5/c1-2-7-38(8-3-1)55(39-9-6-29-51-31-39)46-28-22-35-18-24-41-40(23-17-34-19-25-42(46)48(35)47(34)41)45-27-21-37-16-15-36-20-26-44(53-49(36)50(37)54-45)33-13-11-32(12-14-33)43-10-4-5-30-52-43/h1-31H
InChIKeyUGBLFNKMYSVHGK-UHFFFAOYSA-N
XLogP12.94
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 512.94
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

2-pyridin-3-yl-9-[6-(4-pyridin-2-ylphenyl)pyren-1-yl]-1,10-phenanthroline
CID 134167800
2-phenyl-9-(4-pyridin-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 171732044
1-N,6-N-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-dipyridin-3-ylpyrene-1,6-diamine
CID 158424181
2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline
CID 134167770
2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline
CID 121277741
3-phenanthren-1-ylpyridine;2-[4-[4-(6-pyridin-3-ylpyren-1-yl)phenyl]phenyl]pyridine
CID 144553841
2-fluoranthen-3-yl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline
CID 134167339
2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
N-(2,4-diphenylphenyl)-6-[6-[5-(N-(2,4-diphenylphenyl)anilino)-2-pyridinyl]pyren-1-yl]-N-phenylpyridin-3-amine;N-phenyl-N-(2-phenylphenyl)-6-[6-[5-(N-(2-phenylphenyl)anilino)-2-pyridinyl]pyren-1-yl]pyridin-3-amine
CID 158007003
(Z)-hex-3-ene;N-methylethanimine;2-[4-(8-pyridin-3-ylpyren-1-yl)phenyl]pyridine
CID 144553838
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
6-N,6-N-diphenyl-1-N,1-N-dipyridin-2-ylpyrene-1,6-diamine
CID 90756676

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine?
The IUPAC name of N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine (CID 134167842) is N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine.
What is the SMILES notation for N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine?
The canonical SMILES for N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine is c1ccc(N(c2cccnc2)c2ccc3ccc4c(-c5ccc6ccc7ccc(-c8ccc(-c9ccccn9)cc8)nc7c6n5)ccc5ccc2c3c54)cc1.
What is the InChIKey of N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine?
The InChIKey is UGBLFNKMYSVHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5/c1-2-7-38(8-3-1)55(39-9-6-29-51-31-39)46-28-22-35-18-24-41-40(23-17-34-19-25-42(46)48(35)47(34)41)45-27-21-37-16-15-36-20-26-44(53-49(36)50(37)54-45)33-13-11-32(12-14-33)43-10-4-5-30-52-43/h1-31H.
What are the key properties of N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine?
N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine has a molecular weight of 701.83 g/mol, XLogP of 12.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine is sourced from PubChem (CID 134167842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).