1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C62H56N2 — CID 129062653

IUPAC1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc4C)ccc4ccc1c2c43
InChIInChI=1S/C62H56N2/c1-41-19-21-47(43-23-31-49(32-24-43)61(3,4)5)39-57(41)63(51-15-11-9-12-16-51)55-37-29-45-28-36-54-56(38-30-46-27-35-53(55)59(45)60(46)54)64(52-17-13-10-14-18-52)58-40-48(22-20-42(58)2)44-25-33-50(34-26-44)62(6,7)8/h9-40H,1-8H3
InChIKeyJZDHOIQOKAZFNW-UHFFFAOYSA-N
MW829.14 g/mol
LogP18.07
Rot. Bonds8

About 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 129062653) has the molecular formula C62H56N2 and a molecular weight of 829.14 g/mol. Its IUPAC name is 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID129062653
Molecular FormulaC62H56N2
Molecular Weight829.14 g/mol
Exact Mass828.44
IUPAC Name1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc4C)ccc4ccc1c2c43
InChIInChI=1S/C62H56N2/c1-41-19-21-47(43-23-31-49(32-24-43)61(3,4)5)39-57(41)63(51-15-11-9-12-16-51)55-37-29-45-28-36-54-56(38-30-46-27-35-53(55)59(45)60(46)54)64(52-17-13-10-14-18-52)58-40-48(22-20-42(58)2)44-25-33-50(34-26-44)62(6,7)8/h9-40H,1-8H3
InChIKeyJZDHOIQOKAZFNW-UHFFFAOYSA-N
XLogP18.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.14
LogP ≤ 518.07
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,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine
CID 129062966
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
CID 129062646
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062772
6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 145044743
1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062553
6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine
CID 156636259
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile
CID 129074156
17-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(2-methyl-5-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032918
N-(5-tert-butyl-2-methylphenyl)-N-(2-methyl-5-phenylphenyl)-16-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032400
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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 129062653) is 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc4C)ccc4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is JZDHOIQOKAZFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56N2/c1-41-19-21-47(43-23-31-49(32-24-43)61(3,4)5)39-57(41)63(51-15-11-9-12-16-51)55-37-29-45-28-36-54-56(38-30-46-27-35-53(55)59(45)60(46)54)64(52-17-13-10-14-18-52)58-40-48(22-20-42(58)2)44-25-33-50(34-26-44)62(6,7)8/h9-40H,1-8H3.
What are the key properties of 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 829.14 g/mol, XLogP of 18.07, 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[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 129062653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).