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

C70H56N2 — CID 129062646

IUPAC1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
SMILESCc1ccc(-c2c(C)cccc2C)cc1N(c1cccc(-c2ccccc2)c1)c1ccc2ccc3c(N(c4cccc(-c5ccccc5)c4)c4cc(-c5c(C)cccc5C)ccc4C)ccc4ccc1c2c43
InChIInChI=1S/C70H56N2/c1-45-29-31-57(67-47(3)17-13-18-48(67)4)43-65(45)71(59-27-15-25-55(41-59)51-21-9-7-10-22-51)63-39-35-53-34-38-62-64(40-36-54-33-37-61(63)69(53)70(54)62)72(60-28-16-26-56(42-60)52-23-11-8-12-24-52)66-44-58(32-30-46(66)2)68-49(5)19-14-20-50(68)6/h7-44H,1-6H3
InChIKeyVAPRFDGEMVZFFC-UHFFFAOYSA-N
MW925.23 g/mol
LogP20.04
Rot. Bonds10

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

1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine (PubChem CID 129062646) has the molecular formula C70H56N2 and a molecular weight of 925.23 g/mol. Its IUPAC name is 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
PubChem CID129062646
Molecular FormulaC70H56N2
Molecular Weight925.23 g/mol
Exact Mass924.44
IUPAC Name1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
SMILESCc1ccc(-c2c(C)cccc2C)cc1N(c1cccc(-c2ccccc2)c1)c1ccc2ccc3c(N(c4cccc(-c5ccccc5)c4)c4cc(-c5c(C)cccc5C)ccc4C)ccc4ccc1c2c43
InChIInChI=1S/C70H56N2/c1-45-29-31-57(67-47(3)17-13-18-48(67)4)43-65(45)71(59-27-15-25-55(41-59)51-21-9-7-10-22-51)63-39-35-53-34-38-62-64(40-36-54-33-37-61(63)69(53)70(54)62)72(60-28-16-26-56(42-60)52-23-11-8-12-24-52)66-44-58(32-30-46(66)2)68-49(5)19-14-20-50(68)6/h7-44H,1-6H3
InChIKeyVAPRFDGEMVZFFC-UHFFFAOYSA-N
XLogP20.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.23
LogP ≤ 520.04
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,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
CID 129062643
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062653
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(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[3-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[4-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[3-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3-phenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine
CID 163898864
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
6-N,6-N,16-N,16-N-tetrakis(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-decaene-6,16-diamine
CID 166031810
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine
CID 15220908
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
1-N,6-N-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 165065666

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine (CID 129062646) is 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine is Cc1ccc(-c2c(C)cccc2C)cc1N(c1cccc(-c2ccccc2)c1)c1ccc2ccc3c(N(c4cccc(-c5ccccc5)c4)c4cc(-c5c(C)cccc5C)ccc4C)ccc4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine?
The InChIKey is VAPRFDGEMVZFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H56N2/c1-45-29-31-57(67-47(3)17-13-18-48(67)4)43-65(45)71(59-27-15-25-55(41-59)51-21-9-7-10-22-51)63-39-35-53-34-38-62-64(40-36-54-33-37-61(63)69(53)70(54)62)72(60-28-16-26-56(42-60)52-23-11-8-12-24-52)66-44-58(32-30-46(66)2)68-49(5)19-14-20-50(68)6/h7-44H,1-6H3.
What are the key properties of 1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 925.23 g/mol, XLogP of 20.04, 10 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-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 129062646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).