7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine

C44H34F2N2 — CID 88951682

IUPAC7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
SMILESCC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4ccccc4F)cc(N(c4ccccc4)c4ccccc4F)c4ccc(c1)c2c34
InChIInChI=1S/C44H34F2N2/c1-44(2,3)31-26-29-22-24-34-40(47(32-14-6-4-7-15-32)38-20-12-10-18-36(38)45)28-41(35-25-23-30(27-31)42(29)43(34)35)48(33-16-8-5-9-17-33)39-21-13-11-19-37(39)46/h4-28H,1-3H3
InChIKeySOXOQAHHKPCVJL-UHFFFAOYSA-N
MW628.77 g/mol
LogP13.10
Rot. Bonds6

About 7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine (PubChem CID 88951682) has the molecular formula C44H34F2N2 and a molecular weight of 628.77 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
PubChem CID88951682
Molecular FormulaC44H34F2N2
Molecular Weight628.77 g/mol
Exact Mass628.27
IUPAC Name7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
SMILESCC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4ccccc4F)cc(N(c4ccccc4)c4ccccc4F)c4ccc(c1)c2c34
InChIInChI=1S/C44H34F2N2/c1-44(2,3)31-26-29-22-24-34-40(47(32-14-6-4-7-15-32)38-20-12-10-18-36(38)45)28-41(35-25-23-30(27-31)42(29)43(34)35)48(33-16-8-5-9-17-33)39-21-13-11-19-37(39)46/h4-28H,1-3H3
InChIKeySOXOQAHHKPCVJL-UHFFFAOYSA-N
XLogP13.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 513.10
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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Launch Full Analysis

Related Compounds

7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 122578935
7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine
CID 122578933
7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine
CID 167065755
7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062877
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CID 146497193
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine
CID 122578917
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CID 129074156
7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine
CID 129062889
7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine
CID 140793577
7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine
CID 129062905
7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-propan-2-ylphenyl)pyrene-1,3-diamine
CID 129062828
4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine (CID 88951682) is 7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine.
What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine is CC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4ccccc4F)cc(N(c4ccccc4)c4ccccc4F)c4ccc(c1)c2c34.
What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?
The InChIKey is SOXOQAHHKPCVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F2N2/c1-44(2,3)31-26-29-22-24-34-40(47(32-14-6-4-7-15-32)38-20-12-10-18-36(38)45)28-41(35-25-23-30(27-31)42(29)43(34)35)48(33-16-8-5-9-17-33)39-21-13-11-19-37(39)46/h4-28H,1-3H3.
What are the key properties of 7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?
7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine has a molecular weight of 628.77 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine is sourced from PubChem (CID 88951682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).