7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine

C66H64N2 — CID 129062939

IUPAC7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine
SMILESCc1ccc(C)c(N(c2cc(-c3c(C)cccc3C)ccc2C)c2cc(N(c3cc(C)ccc3C)c3cc(-c4c(C)cccc4C)ccc3C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1
InChIInChI=1S/C66H64N2/c1-39-20-22-41(3)56(32-39)67(58-36-51(26-24-43(58)5)62-45(7)16-14-17-46(62)8)60-38-61(55-31-29-50-35-53(66(11,12)13)34-49-28-30-54(60)65(55)64(49)50)68(57-33-40(2)21-23-42(57)4)59-37-52(27-25-44(59)6)63-47(9)18-15-19-48(63)10/h14-38H,1-13H3
InChIKeyYCGHLEVEVVPZRI-UHFFFAOYSA-N
MW885.25 g/mol
LogP19.24
Rot. Bonds8

About 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine (PubChem CID 129062939) has the molecular formula C66H64N2 and a molecular weight of 885.25 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine
PubChem CID129062939
Molecular FormulaC66H64N2
Molecular Weight885.25 g/mol
Exact Mass884.51
IUPAC Name7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine
SMILESCc1ccc(C)c(N(c2cc(-c3c(C)cccc3C)ccc2C)c2cc(N(c3cc(C)ccc3C)c3cc(-c4c(C)cccc4C)ccc3C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1
InChIInChI=1S/C66H64N2/c1-39-20-22-41(3)56(32-39)67(58-36-51(26-24-43(58)5)62-45(7)16-14-17-46(62)8)60-38-61(55-31-29-50-35-53(66(11,12)13)34-49-28-30-54(60)65(55)64(49)50)68(57-33-40(2)21-23-42(57)4)59-37-52(27-25-44(59)6)63-47(9)18-15-19-48(63)10/h14-38H,1-13H3
InChIKeyYCGHLEVEVVPZRI-UHFFFAOYSA-N
XLogP19.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.25
LogP ≤ 519.24
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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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine (CID 129062939) is 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine.
What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine is Cc1ccc(C)c(N(c2cc(-c3c(C)cccc3C)ccc2C)c2cc(N(c3cc(C)ccc3C)c3cc(-c4c(C)cccc4C)ccc3C)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c1.
What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine?
The InChIKey is YCGHLEVEVVPZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64N2/c1-39-20-22-41(3)56(32-39)67(58-36-51(26-24-43(58)5)62-45(7)16-14-17-46(62)8)60-38-61(55-31-29-50-35-53(66(11,12)13)34-49-28-30-54(60)65(55)64(49)50)68(57-33-40(2)21-23-42(57)4)59-37-52(27-25-44(59)6)63-47(9)18-15-19-48(63)10/h14-38H,1-13H3.
What are the key properties of 7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine?
7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine has a molecular weight of 885.25 g/mol, XLogP of 19.24, 8 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(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine is sourced from PubChem (CID 129062939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).