6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C61H42F2N2 — CID 118919673

IUPAC6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCC1CC(c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6ccc(-c7ccc8ccccc8c7)cc6F)ccc6ccc3c4c65)c(F)c2)=Cc2ccccc21
InChIInChI=1S/C61H42F2N2/c1-39-34-48(36-47-14-10-11-19-51(39)47)46-27-33-59(55(63)38-46)65(50-17-6-3-7-18-50)57-31-25-42-22-28-52-56(30-24-41-23-29-53(57)61(42)60(41)52)64(49-15-4-2-5-16-49)58-32-26-45(37-54(58)62)44-21-20-40-12-8-9-13-43(40)35-44/h2-33,35-39H,34H2,1H3
InChIKeyRAMGXRTWCWFHEY-UHFFFAOYSA-N
MW841.02 g/mol
LogP17.67
Rot. Bonds8

About 6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 118919673) has the molecular formula C61H42F2N2 and a molecular weight of 841.02 g/mol. Its IUPAC name is 6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID118919673
Molecular FormulaC61H42F2N2
Molecular Weight841.02 g/mol
Exact Mass840.33
IUPAC Name6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCC1CC(c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6ccc(-c7ccc8ccccc8c7)cc6F)ccc6ccc3c4c65)c(F)c2)=Cc2ccccc21
InChIInChI=1S/C61H42F2N2/c1-39-34-48(36-47-14-10-11-19-51(39)47)46-27-33-59(55(63)38-46)65(50-17-6-3-7-18-50)57-31-25-42-22-28-52-56(30-24-41-23-29-53(57)61(42)60(41)52)64(49-15-4-2-5-16-49)58-32-26-45(37-54(58)62)44-21-20-40-12-8-9-13-43(40)35-44/h2-33,35-39H,34H2,1H3
InChIKeyRAMGXRTWCWFHEY-UHFFFAOYSA-N
XLogP17.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099474
6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine
CID 90054782
1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358004
1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099310
1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099293
1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099400
N-(4-naphthalen-2-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine
CID 177100103
1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357869
2-[N-[6-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)pyren-1-yl]-4-(3,4-dihydronaphthalen-2-yl)anilino]benzonitrile
CID 144777478
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167411842
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-7-amine
CID 177100436
1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358012

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 118919673) is 6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is CC1CC(c2ccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6ccc(-c7ccc8ccccc8c7)cc6F)ccc6ccc3c4c65)c(F)c2)=Cc2ccccc21.
What is the InChIKey of 6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is RAMGXRTWCWFHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42F2N2/c1-39-34-48(36-47-14-10-11-19-51(39)47)46-27-33-59(55(63)38-46)65(50-17-6-3-7-18-50)57-31-25-42-22-28-52-56(30-24-41-23-29-53(57)61(42)60(41)52)64(49-15-4-2-5-16-49)58-32-26-45(37-54(58)62)44-21-20-40-12-8-9-13-43(40)35-44/h2-33,35-39H,34H2,1H3.
What are the key properties of 6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 841.02 g/mol, XLogP of 17.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-fluoro-4-(4-methyl-3,4-dihydronaphthalen-2-yl)phenyl]-1-N-(2-fluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 118919673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).