1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine

C50H48N2 — CID 118929924

IUPAC1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1ccc(N(c2cccc(C)c2)c2ccc3c(C(C)C)cc4c(N(c5ccc(C)cc5)c5cccc(C)c5)ccc5c(C(C)C)cc2c3c54)cc1
InChIInChI=1S/C50H48N2/c1-31(2)43-29-45-47(51(37-19-15-33(5)16-20-37)39-13-9-11-35(7)27-39)26-24-42-44(32(3)4)30-46-48(25-23-41(43)49(46)50(42)45)52(38-21-17-34(6)18-22-38)40-14-10-12-36(8)28-40/h9-32H,1-8H3
InChIKeyILODFEPLOQUWDM-UHFFFAOYSA-N
MW676.95 g/mol
LogP15.00
Rot. Bonds8

About 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 118929924) has the molecular formula C50H48N2 and a molecular weight of 676.95 g/mol. Its IUPAC name is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID118929924
Molecular FormulaC50H48N2
Molecular Weight676.95 g/mol
Exact Mass676.38
IUPAC Name1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1ccc(N(c2cccc(C)c2)c2ccc3c(C(C)C)cc4c(N(c5ccc(C)cc5)c5cccc(C)c5)ccc5c(C(C)C)cc2c3c54)cc1
InChIInChI=1S/C50H48N2/c1-31(2)43-29-45-47(51(37-19-15-33(5)16-20-37)39-13-9-11-35(7)27-39)26-24-42-44(32(3)4)30-46-48(25-23-41(43)49(46)50(42)45)52(38-21-17-34(6)18-22-38)40-14-10-12-36(8)28-40/h9-32H,1-8H3
InChIKeyILODFEPLOQUWDM-UHFFFAOYSA-N
XLogP15.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.95
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930038
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930041
1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929938
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 143848120
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146497189
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine
CID 20710089
1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 88598753
1-N,6-N-bis(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930056
3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine
CID 59645632
1-N,5-N-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 20754061
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine (CID 118929924) is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc(N(c2cccc(C)c2)c2ccc3c(C(C)C)cc4c(N(c5ccc(C)cc5)c5cccc(C)c5)ccc5c(C(C)C)cc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is ILODFEPLOQUWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2/c1-31(2)43-29-45-47(51(37-19-15-33(5)16-20-37)39-13-9-11-35(7)27-39)26-24-42-44(32(3)4)30-46-48(25-23-41(43)49(46)50(42)45)52(38-21-17-34(6)18-22-38)40-14-10-12-36(8)28-40/h9-32H,1-8H3.
What are the key properties of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 676.95 g/mol, XLogP of 15.00, 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(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 118929924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).