3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C50H48N2 — CID 59309262

IUPAC3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCCCCc1cc(N(c2ccccc2)c2ccc(C)cc2)c2ccc3c(CCCC)cc(N(c4ccccc4)c4ccc(C)cc4)c4ccc1c2c34
InChIInChI=1S/C50H48N2/c1-5-7-15-37-33-47(51(39-17-11-9-12-18-39)41-25-21-35(3)22-26-41)45-32-30-44-38(16-8-6-2)34-48(46-31-29-43(37)49(45)50(44)46)52(40-19-13-10-14-20-40)42-27-23-36(4)24-28-42/h9-14,17-34H,5-8,15-16H2,1-4H3
InChIKeyFWFWMTQBMBKCGH-UHFFFAOYSA-N
MW676.95 g/mol
LogP14.83
Rot. Bonds12

About 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59309262) has the molecular formula C50H48N2 and a molecular weight of 676.95 g/mol. Its IUPAC name is 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID59309262
Molecular FormulaC50H48N2
Molecular Weight676.95 g/mol
Exact Mass676.38
IUPAC Name3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCCCCc1cc(N(c2ccccc2)c2ccc(C)cc2)c2ccc3c(CCCC)cc(N(c4ccccc4)c4ccc(C)cc4)c4ccc1c2c34
InChIInChI=1S/C50H48N2/c1-5-7-15-37-33-47(51(39-17-11-9-12-18-39)41-25-21-35(3)22-26-41)45-32-30-44-38(16-8-6-2)34-48(46-31-29-43(37)49(45)50(44)46)52(40-19-13-10-14-20-40)42-27-23-36(4)24-28-42/h9-14,17-34H,5-8,15-16H2,1-4H3
InChIKeyFWFWMTQBMBKCGH-UHFFFAOYSA-N
XLogP14.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.95
LogP ≤ 514.83
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-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59309009
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
1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
9,10-bis(3-butyl-2-methylphenyl)-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine
CID 89299180
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
9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
CID 59805356
3-N,10-N-bis(2,6-dibutyl-4-methylphenyl)-3-N,10-N-bis[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]perylene-3,10-diamine
CID 23526250
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
4-N,4-N-bis[4-(4-butylphenyl)phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine;4-N,4-N-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine;2-N,6-N-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-ylnaphthalene-2,6-diamine;2-N,7-N-bis(4-methylphenyl)-2-N,7-N-dinaphthalen-1-ylphenanthrene-2,7-diamine;4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;4-methyl-N-(4-methylphenyl)-N-[4-(6-phenanthren-2-ylnaphthalen-2-yl)phenyl]aniline
CID 162053979
3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516665
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869

Frequently Asked Questions

What is the IUPAC name of 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59309262) is 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is CCCCc1cc(N(c2ccccc2)c2ccc(C)cc2)c2ccc3c(CCCC)cc(N(c4ccccc4)c4ccc(C)cc4)c4ccc1c2c34.
What is the InChIKey of 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is FWFWMTQBMBKCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2/c1-5-7-15-37-33-47(51(39-17-11-9-12-18-39)41-25-21-35(3)22-26-41)45-32-30-44-38(16-8-6-2)34-48(46-31-29-43(37)49(45)50(44)46)52(40-19-13-10-14-20-40)42-27-23-36(4)24-28-42/h9-14,17-34H,5-8,15-16H2,1-4H3.
What are the key properties of 3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 676.95 g/mol, XLogP of 14.83, 12 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-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59309262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).