6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine

C46H31FN2 — CID 90054782

IUPAC6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine
SMILESFc1cc(-c2ccc3ccccc3c2)ccc1N(c1ccccc1)c1ccc2ccc3c(N4CCc5ccccc54)ccc4ccc1c2c43
InChIInChI=1S/C46H31FN2/c47-40-29-36(35-15-14-30-8-4-5-10-34(30)28-35)20-25-44(40)49(37-11-2-1-3-12-37)43-24-19-33-16-21-38-42(48-27-26-31-9-6-7-13-41(31)48)23-18-32-17-22-39(43)46(33)45(32)38/h1-25,28-29H,26-27H2
InChIKeyMJMYXOSNHCPLQD-UHFFFAOYSA-N
MW630.77 g/mol
LogP12.71
Rot. Bonds5

About 6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine

6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine (PubChem CID 90054782) has the molecular formula C46H31FN2 and a molecular weight of 630.77 g/mol. Its IUPAC name is 6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine.

Molecular Properties

Compound Name6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine
PubChem CID90054782
Molecular FormulaC46H31FN2
Molecular Weight630.77 g/mol
Exact Mass630.25
IUPAC Name6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine
SMILESFc1cc(-c2ccc3ccccc3c2)ccc1N(c1ccccc1)c1ccc2ccc3c(N4CCc5ccccc54)ccc4ccc1c2c43
InChIInChI=1S/C46H31FN2/c47-40-29-36(35-15-14-30-8-4-5-10-34(30)28-35)20-25-44(40)49(37-11-2-1-3-12-37)43-24-19-33-16-21-38-42(48-27-26-31-9-6-7-13-41(31)48)23-18-32-17-22-39(43)46(33)45(32)38/h1-25,28-29H,26-27H2
InChIKeyMJMYXOSNHCPLQD-UHFFFAOYSA-N
XLogP12.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-dihydroindol-1-yl)-N-naphthalen-2-yl-N-phenylpyren-1-amine
CID 90055282
4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine
CID 90054762
4-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-4-fluoroanilino)benzonitrile;ethane
CID 144777433
1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099474
9-(2,3-dihydroindol-1-yl)-2-N,6-N-dinaphthalen-2-yl-2-N,6-N,10-triphenylanthracene-2,6-diamine
CID 89060944
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
4-[6-(4-anilinophenyl)pyren-1-yl]-N-phenylaniline;benzene;6-N,12-N-bis(2-fluoro-4-phenylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;1-[12-(2,3-dihydroindol-1-yl)chrysen-6-yl]-2,3-dihydroindole;1-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]-3,4-dihydro-2H-quinoline;2-(N-[6-(N-(2-isocyano-4-naphthalen-2-ylphenyl)anilino)pyren-1-yl]anilino)-5-naphthalen-2-ylbenzonitrile
CID 163992538
1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358004
6-(2,3-dihydroindol-1-yl)-N,N-diphenylpyren-1-amine;2-(N-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]anilino)benzonitrile;6-(3,4-dihydro-2H-quinolin-1-yl)-N,N-diphenylpyren-1-amine;2-(N-[6-(3,4-dihydro-2H-quinolin-1-yl)pyren-1-yl]anilino)benzonitrile;6-fluoro-1-[6-(6-fluoro-2,3-dihydroindol-1-yl)pyren-1-yl]-2,3-dihydroindole;6-(6-isocyano-2,3-dihydroindol-1-yl)-N,N-diphenylpyren-1-amine;2-(N-[6-(6-isocyano-2,3-dihydroindol-1-yl)pyren-1-yl]anilino)benzonitrile;1-[6-(6-isocyano-2,3-dihydroindol-1-yl)pyren-1-yl]-2,3-dihydroindole-6-carbonitrile
CID 158281567
1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099310
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[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099293

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine?
The IUPAC name of 6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine (CID 90054782) is 6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine.
What is the SMILES notation for 6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine?
The canonical SMILES for 6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine is Fc1cc(-c2ccc3ccccc3c2)ccc1N(c1ccccc1)c1ccc2ccc3c(N4CCc5ccccc54)ccc4ccc1c2c43.
What is the InChIKey of 6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine?
The InChIKey is MJMYXOSNHCPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31FN2/c47-40-29-36(35-15-14-30-8-4-5-10-34(30)28-35)20-25-44(40)49(37-11-2-1-3-12-37)43-24-19-33-16-21-38-42(48-27-26-31-9-6-7-13-41(31)48)23-18-32-17-22-39(43)46(33)45(32)38/h1-25,28-29H,26-27H2.
What are the key properties of 6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine?
6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine has a molecular weight of 630.77 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroindol-1-yl)-N-(2-fluoro-4-naphthalen-2-ylphenyl)-N-phenylpyren-1-amine is sourced from PubChem (CID 90054782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).