3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine

C56H34F2N2 — CID 176881708

IUPAC3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
SMILESFc1cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c2ccc3c(F)cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccc1c2c34
InChIInChI=1S/C56H34F2N2/c57-51-33-53(59(43-21-17-35-9-1-5-13-39(35)29-43)44-22-18-36-10-2-6-14-40(36)30-44)49-27-25-48-52(58)34-54(50-28-26-47(51)55(49)56(48)50)60(45-23-19-37-11-3-7-15-41(37)31-45)46-24-20-38-12-4-8-16-42(38)32-46/h1-34H
InChIKeyPFAJDLFMWWYJPA-UHFFFAOYSA-N
MW772.90 g/mol
LogP16.41
Rot. Bonds6

About 3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine

3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine (PubChem CID 176881708) has the molecular formula C56H34F2N2 and a molecular weight of 772.90 g/mol. Its IUPAC name is 3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
PubChem CID176881708
Molecular FormulaC56H34F2N2
Molecular Weight772.90 g/mol
Exact Mass772.27
IUPAC Name3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
SMILESFc1cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c2ccc3c(F)cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccc1c2c34
InChIInChI=1S/C56H34F2N2/c57-51-33-53(59(43-21-17-35-9-1-5-13-39(35)29-43)44-22-18-36-10-2-6-14-40(36)30-44)49-27-25-48-52(58)34-54(50-28-26-47(51)55(49)56(48)50)60(45-23-19-37-11-3-7-15-41(37)31-45)46-24-20-38-12-4-8-16-42(38)32-46/h1-34H
InChIKeyPFAJDLFMWWYJPA-UHFFFAOYSA-N
XLogP16.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 516.41
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

1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
3,8-difluoro-1-N,1-N,6-N,6-N-tetrakis(1,8-naphthyridin-3-yl)pyrene-1,6-diamine
CID 176881287
1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
CID 176881153
N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
CID 177100626
naphthalene;2-N,2-N,6-N,6-N-tetranaphthalen-1-ylnaphthalene-2,6-diamine
CID 161142905
CID 146819337
CID 146819337
6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
CID 59515013
4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-1-ylanilino)phenyl]-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 58598982
1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine
CID 170410643
2-N,2-N,6-N,6-N-tetranaphthalen-1-ylnaphthalene-2,6-diamine
CID 159424391
4-naphthalen-1-yl-N,N-dinaphthalen-2-ylnaphthalen-1-amine
CID 59372354

Frequently Asked Questions

What is the IUPAC name of 3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine?
The IUPAC name of 3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine (CID 176881708) is 3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine.
What is the SMILES notation for 3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine?
The canonical SMILES for 3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine is Fc1cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)c2ccc3c(F)cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c4ccc1c2c34.
What is the InChIKey of 3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine?
The InChIKey is PFAJDLFMWWYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F2N2/c57-51-33-53(59(43-21-17-35-9-1-5-13-39(35)29-43)44-22-18-36-10-2-6-14-40(36)30-44)49-27-25-48-52(58)34-54(50-28-26-47(51)55(49)56(48)50)60(45-23-19-37-11-3-7-15-41(37)31-45)46-24-20-38-12-4-8-16-42(38)32-46/h1-34H.
What are the key properties of 3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine?
3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine has a molecular weight of 772.90 g/mol, XLogP of 16.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-difluoro-1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 176881708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).