1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine

C62H42N4 — CID 58383820

IUPAC1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine
SMILESc1ccc(-c2ccccc2-c2cc(N(c3ccccc3)c3ccccn3)c3ccc4c(-c5ccccc5-c5ccccc5)cc(N(c5ccccc5)c5ccccn5)c5ccc2c3c45)cc1
InChIInChI=1S/C62H42N4/c1-5-21-43(22-6-1)47-29-13-15-31-49(47)55-41-57(65(45-25-9-3-10-26-45)59-33-17-19-39-63-59)53-38-36-52-56(50-32-16-14-30-48(50)44-23-7-2-8-24-44)42-58(54-37-35-51(55)61(53)62(52)54)66(46-27-11-4-12-28-46)60-34-18-20-40-64-60/h1-42H
InChIKeyUKDIDNSARLEOJQ-UHFFFAOYSA-N
MW843.05 g/mol
LogP16.98
Rot. Bonds10

About 1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine

1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine (PubChem CID 58383820) has the molecular formula C62H42N4 and a molecular weight of 843.05 g/mol. Its IUPAC name is 1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine
PubChem CID58383820
Molecular FormulaC62H42N4
Molecular Weight843.05 g/mol
Exact Mass842.34
IUPAC Name1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine
SMILESc1ccc(-c2ccccc2-c2cc(N(c3ccccc3)c3ccccn3)c3ccc4c(-c5ccccc5-c5ccccc5)cc(N(c5ccccc5)c5ccccn5)c5ccc2c3c45)cc1
InChIInChI=1S/C62H42N4/c1-5-21-43(22-6-1)47-29-13-15-31-49(47)55-41-57(65(45-25-9-3-10-26-45)59-33-17-19-39-63-59)53-38-36-52-56(50-32-16-14-30-48(50)44-23-7-2-8-24-44)42-58(54-37-35-51(55)61(53)62(52)54)66(46-27-11-4-12-28-46)60-34-18-20-40-64-60/h1-42H
InChIKeyUKDIDNSARLEOJQ-UHFFFAOYSA-N
XLogP16.98
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.05
LogP ≤ 516.98
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

N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516667
6-N,6-N-diphenyl-1-N,1-N-dipyridin-2-ylpyrene-1,6-diamine
CID 90756676
1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine
CID 176881463
8,23-dimethyl-4-N-phenyl-4-N,17-N-bis(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 121476777
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
N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline
CID 155614851
3,8-diphenyl-1-N,6-N-bis(4-phenylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383859
N-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-N-pyridin-2-ylpyridin-2-amine
CID 59390587
ethane;N-(3-fluoranthen-8-ylphenyl)-N-phenylpyridin-2-amine
CID 144605066
N-phenanthren-9-yl-N-[10-(2-phenylphenyl)anthracen-9-yl]pyridin-2-amine
CID 59390708

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine (CID 58383820) is 1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine is c1ccc(-c2ccccc2-c2cc(N(c3ccccc3)c3ccccn3)c3ccc4c(-c5ccccc5-c5ccccc5)cc(N(c5ccccc5)c5ccccn5)c5ccc2c3c45)cc1.
What is the InChIKey of 1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?
The InChIKey is UKDIDNSARLEOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N4/c1-5-21-43(22-6-1)47-29-13-15-31-49(47)55-41-57(65(45-25-9-3-10-26-45)59-33-17-19-39-63-59)53-38-36-52-56(50-32-16-14-30-48(50)44-23-7-2-8-24-44)42-58(54-37-35-51(55)61(53)62(52)54)66(46-27-11-4-12-28-46)60-34-18-20-40-64-60/h1-42H.
What are the key properties of 1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?
1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine has a molecular weight of 843.05 g/mol, XLogP of 16.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-diphenyl-3,8-bis(2-phenylphenyl)-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 58383820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).