1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine

C54H56N2 — CID 59133312

IUPAC1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
SMILESCC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C54H56N2/c1-35(2)37-11-23-43(24-12-37)55(45-27-19-41(20-28-45)53(5,6)7)49-33-17-39-16-32-48-50(34-18-40-15-31-47(49)51(39)52(40)48)56(44-25-13-38(14-26-44)36(3)4)46-29-21-42(22-30-46)54(8,9)10/h11-36H,1-10H3
InChIKeyXZPDVYMLEAYMGK-UHFFFAOYSA-N
MW733.06 g/mol
LogP16.37
Rot. Bonds8

About 1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine (PubChem CID 59133312) has the molecular formula C54H56N2 and a molecular weight of 733.06 g/mol. Its IUPAC name is 1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
PubChem CID59133312
Molecular FormulaC54H56N2
Molecular Weight733.06 g/mol
Exact Mass732.44
IUPAC Name1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
SMILESCC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C54H56N2/c1-35(2)37-11-23-43(24-12-37)55(45-27-19-41(20-28-45)53(5,6)7)49-33-17-39-16-32-48-50(34-18-40-15-31-47(49)51(39)52(40)48)56(44-25-13-38(14-26-44)36(3)4)46-29-21-42(22-30-46)54(8,9)10/h11-36H,1-10H3
InChIKeyXZPDVYMLEAYMGK-UHFFFAOYSA-N
XLogP16.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.06
LogP ≤ 516.37
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

2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine
CID 91347233
4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine
CID 167065646
1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine
CID 170443596
1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine
CID 58322518
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
CID 89060244
1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166584273
18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine
CID 59399037
N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline
CID 138547339
1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 158240159
4-tert-butyl-N,N-dimethylaniline;N,N-dimethyl-4-propan-2-ylaniline
CID 159098824

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine (CID 59133312) is 1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine is CC(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
The InChIKey is XZPDVYMLEAYMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2/c1-35(2)37-11-23-43(24-12-37)55(45-27-19-41(20-28-45)53(5,6)7)49-33-17-39-16-32-48-50(34-18-40-15-31-47(49)51(39)52(40)48)56(44-25-13-38(14-26-44)36(3)4)46-29-21-42(22-30-46)54(8,9)10/h11-36H,1-10H3.
What are the key properties of 1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine has a molecular weight of 733.06 g/mol, XLogP of 16.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59133312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).