3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine

C56H60N2 — CID 59309009

IUPAC3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
SMILESCCCCc1cc(N(c2ccc(C)cc2)c2ccc(C(C)C)cc2)c2ccc3c(CCCC)cc(N(c4ccc(C)cc4)c4ccc(C(C)C)cc4)c4ccc1c2c34
InChIInChI=1S/C56H60N2/c1-9-11-13-43-35-53(57(45-23-15-39(7)16-24-45)47-27-19-41(20-28-47)37(3)4)51-34-32-50-44(14-12-10-2)36-54(52-33-31-49(43)55(51)56(50)52)58(46-25-17-40(8)18-26-46)48-29-21-42(22-30-48)38(5)6/h15-38H,9-14H2,1-8H3
InChIKeyGEWYVUDXBWKMAO-UHFFFAOYSA-N
MW761.11 g/mol
LogP17.07
Rot. Bonds14

About 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine

3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine (PubChem CID 59309009) has the molecular formula C56H60N2 and a molecular weight of 761.11 g/mol. Its IUPAC name is 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
PubChem CID59309009
Molecular FormulaC56H60N2
Molecular Weight761.11 g/mol
Exact Mass760.48
IUPAC Name3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
SMILESCCCCc1cc(N(c2ccc(C)cc2)c2ccc(C(C)C)cc2)c2ccc3c(CCCC)cc(N(c4ccc(C)cc4)c4ccc(C(C)C)cc4)c4ccc1c2c34
InChIInChI=1S/C56H60N2/c1-9-11-13-43-35-53(57(45-23-15-39(7)16-24-45)47-27-19-41(20-28-47)37(3)4)51-34-32-50-44(14-12-10-2)36-54(52-33-31-49(43)55(51)56(50)52)58(46-25-17-40(8)18-26-46)48-29-21-42(22-30-48)38(5)6/h15-38H,9-14H2,1-8H3
InChIKeyGEWYVUDXBWKMAO-UHFFFAOYSA-N
XLogP17.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.11
LogP ≤ 517.07
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

3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59309262
4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine
CID 59533086
1-N,6-N-bis(4-butoxyphenyl)-3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(4-methoxyphenyl)-3,8-dimethyl-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;bis(3,8-dibutyl-1-N,6-N-bis(4-methoxyphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine);3,8-ditert-butyl-1-N,6-N-bis(4-methoxyphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-yloxyphenyl)pyrene-1,6-diamine
CID 160963806
4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile
CID 157190037
4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile
CID 88561154
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
8-N,22-N-bis(4-methylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890344
N-(4-methylphenyl)-N-(4-propan-2-ylphenyl)fluoranthen-3-amine
CID 59133294
4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
CID 130195172
9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 59133310
N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene
CID 91206496
1-butyl-9-N,10-N-diphenyl-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 141437098

Frequently Asked Questions

What is the IUPAC name of 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
The IUPAC name of 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine (CID 59309009) is 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine is CCCCc1cc(N(c2ccc(C)cc2)c2ccc(C(C)C)cc2)c2ccc3c(CCCC)cc(N(c4ccc(C)cc4)c4ccc(C(C)C)cc4)c4ccc1c2c34.
What is the InChIKey of 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
The InChIKey is GEWYVUDXBWKMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N2/c1-9-11-13-43-35-53(57(45-23-15-39(7)16-24-45)47-27-19-41(20-28-47)37(3)4)51-34-32-50-44(14-12-10-2)36-54(52-33-31-49(43)55(51)56(50)52)58(46-25-17-40(8)18-26-46)48-29-21-42(22-30-48)38(5)6/h15-38H,9-14H2,1-8H3.
What are the key properties of 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?
3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine has a molecular weight of 761.11 g/mol, XLogP of 17.07, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59309009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).