1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine

C76H49N3 — CID 176881422

IUPAC1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine
SMILESc1ccc2c(N(c3cccc4ccccc34)c3ccc4ccc5c(N(c6cccc7ccccc67)c6cccc7ccccc67)cc(N(c6cccc7ccccc67)c6cccc7ccccc67)c6ccc3c4c56)cccc2c1
InChIInChI=1S/C76H49N3/c1-7-31-57-50(19-1)25-13-37-66(57)77(67-38-14-26-51-20-2-8-32-58(51)67)72-48-44-56-43-45-64-73(78(68-39-15-27-52-21-3-9-33-59(52)68)69-40-16-28-53-22-4-10-34-60(53)69)49-74(65-47-46-63(72)75(56)76(64)65)79(70-41-17-29-54-23-5-11-35-61(54)70)71-42-18-30-55-24-6-12-36-62(55)71/h1-49H
InChIKeyAJEFMSVVECRMFS-UHFFFAOYSA-N
MW1004.25 g/mol
LogP21.91
Rot. Bonds9

About 1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine

1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine (PubChem CID 176881422) has the molecular formula C76H49N3 and a molecular weight of 1004.25 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine
PubChem CID176881422
Molecular FormulaC76H49N3
Molecular Weight1004.25 g/mol
Exact Mass1003.39
IUPAC Name1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine
SMILESc1ccc2c(N(c3cccc4ccccc34)c3ccc4ccc5c(N(c6cccc7ccccc67)c6cccc7ccccc67)cc(N(c6cccc7ccccc67)c6cccc7ccccc67)c6ccc3c4c56)cccc2c1
InChIInChI=1S/C76H49N3/c1-7-31-57-50(19-1)25-13-37-66(57)77(67-38-14-26-51-20-2-8-32-58(51)67)72-48-44-56-43-45-64-73(78(68-39-15-27-52-21-3-9-33-59(52)68)69-40-16-28-53-22-4-10-34-60(53)69)49-74(65-47-46-63(72)75(56)76(64)65)79(70-41-17-29-54-23-5-11-35-61(54)70)71-42-18-30-55-24-6-12-36-62(55)71/h1-49H
InChIKeyAJEFMSVVECRMFS-UHFFFAOYSA-N
XLogP21.91
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.25
LogP ≤ 521.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-N,N-dinaphthalen-1-ylpyren-1-amine
CID 176881362
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
2-N,2-N,6-N,6-N-tetranaphthalen-1-ylnaphthalene-2,6-diamine
CID 159424391
N-naphthalen-1-yl-N-phenanthren-2-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
CID 167410701
naphthalene;2-N,2-N,6-N,6-N-tetranaphthalen-1-ylnaphthalene-2,6-diamine
CID 161142905
1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
N,N-bis(4-ethylphenyl)pyren-1-amine
CID 15279343
N-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)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-6-amine
CID 177100449
N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 58750828
N,N-dinaphthalen-1-ylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167278045
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine
CID 15220908
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine?
The IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine (CID 176881422) is 1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine.
What is the SMILES notation for 1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine?
The canonical SMILES for 1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine is c1ccc2c(N(c3cccc4ccccc34)c3ccc4ccc5c(N(c6cccc7ccccc67)c6cccc7ccccc67)cc(N(c6cccc7ccccc67)c6cccc7ccccc67)c6ccc3c4c56)cccc2c1.
What is the InChIKey of 1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine?
The InChIKey is AJEFMSVVECRMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49N3/c1-7-31-57-50(19-1)25-13-37-66(57)77(67-38-14-26-51-20-2-8-32-58(51)67)72-48-44-56-43-45-64-73(78(68-39-15-27-52-21-3-9-33-59(52)68)69-40-16-28-53-22-4-10-34-60(53)69)49-74(65-47-46-63(72)75(56)76(64)65)79(70-41-17-29-54-23-5-11-35-61(54)70)71-42-18-30-55-24-6-12-36-62(55)71/h1-49H.
What are the key properties of 1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine?
1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine has a molecular weight of 1004.25 g/mol, XLogP of 21.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N,6-N,6-N-hexanaphthalen-1-ylpyrene-1,3,6-triamine is sourced from PubChem (CID 176881422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).