1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine

C64H56N2 — CID 129062552

IUPAC1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine
SMILESCc1c(-c2ccccc2)cccc1N(c1cccc(C2CCCC2)c1)c1ccc2ccc3c(N(c4cccc(C5CCCC5)c4)c4cccc(-c5ccccc5)c4C)ccc4ccc1c2c43
InChIInChI=1S/C64H56N2/c1-43-55(47-21-5-3-6-22-47)29-15-31-59(43)65(53-27-13-25-51(41-53)45-17-9-10-18-45)61-39-35-49-34-38-58-62(40-36-50-33-37-57(61)63(49)64(50)58)66(54-28-14-26-52(42-54)46-19-11-12-20-46)60-32-16-30-56(44(60)2)48-23-7-4-8-24-48/h3-8,13-16,21-42,45-46H,9-12,17-20H2,1-2H3
InChIKeyNLJFRNQNECHRDX-UHFFFAOYSA-N
MW853.17 g/mol
LogP18.79
Rot. Bonds10

About 1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine (PubChem CID 129062552) has the molecular formula C64H56N2 and a molecular weight of 853.17 g/mol. Its IUPAC name is 1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine
PubChem CID129062552
Molecular FormulaC64H56N2
Molecular Weight853.17 g/mol
Exact Mass852.44
IUPAC Name1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine
SMILESCc1c(-c2ccccc2)cccc1N(c1cccc(C2CCCC2)c1)c1ccc2ccc3c(N(c4cccc(C5CCCC5)c4)c4cccc(-c5ccccc5)c4C)ccc4ccc1c2c43
InChIInChI=1S/C64H56N2/c1-43-55(47-21-5-3-6-22-47)29-15-31-59(43)65(53-27-13-25-51(41-53)45-17-9-10-18-45)61-39-35-49-34-38-58-62(40-36-50-33-37-57(61)63(49)64(50)58)66(54-28-14-26-52(42-54)46-19-11-12-20-46)60-32-16-30-56(44(60)2)48-23-7-4-8-24-48/h3-8,13-16,21-42,45-46H,9-12,17-20H2,1-2H3
InChIKeyNLJFRNQNECHRDX-UHFFFAOYSA-N
XLogP18.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.17
LogP ≤ 518.79
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-cyclohexylphenyl)-1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 160775133
1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062810
7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine
CID 129062898
1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129063016
N-(4-cyclohexyl-2-phenylphenyl)-9,9-dimethyl-N-(1-naphthalen-1-ylnaphthalen-2-yl)fluoren-3-amine
CID 164774060
1,3-bis(3-cyclopentylphenyl)-2-methylbenzene
CID 162497484
N-(3-cyclohexylphenyl)-N-[3-[3-(4-cyclohexylphenyl)-2-methylphenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 155467169
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-phenyl-2-[2-(2-phenylphenyl)phenyl]aniline
CID 170304646
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-phenanthren-1-yl-N-(3-phenanthren-1-ylphenyl)aniline
CID 170303020
1-N,6-N-bis(2-methyl-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062572
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine
CID 15220908
7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 123268850

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine (CID 129062552) is 1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine is Cc1c(-c2ccccc2)cccc1N(c1cccc(C2CCCC2)c1)c1ccc2ccc3c(N(c4cccc(C5CCCC5)c4)c4cccc(-c5ccccc5)c4C)ccc4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine?
The InChIKey is NLJFRNQNECHRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N2/c1-43-55(47-21-5-3-6-22-47)29-15-31-59(43)65(53-27-13-25-51(41-53)45-17-9-10-18-45)61-39-35-49-34-38-58-62(40-36-50-33-37-57(61)63(49)64(50)58)66(54-28-14-26-52(42-54)46-19-11-12-20-46)60-32-16-30-56(44(60)2)48-23-7-4-8-24-48/h3-8,13-16,21-42,45-46H,9-12,17-20H2,1-2H3.
What are the key properties of 1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine has a molecular weight of 853.17 g/mol, XLogP of 18.79, 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(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 129062552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).