7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine

C46H42N2 — CID 167065755

IUPAC7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine
SMILESCc1ccccc1N(C1=CCCC=C1)c1cc(N(c2ccccc2)c2ccccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C46H42N2/c1-31-16-12-14-22-40(31)47(36-18-8-6-9-19-36)42-30-43(48(37-20-10-7-11-21-37)41-23-15-13-17-32(41)2)39-27-25-34-29-35(46(3,4)5)28-33-24-26-38(42)45(39)44(33)34/h6,8-10,12-30H,7,11H2,1-5H3
InChIKeyJREKBLXHRKBWLQ-UHFFFAOYSA-N
MW622.86 g/mol
LogP13.34
Rot. Bonds6

About 7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine

7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine (PubChem CID 167065755) has the molecular formula C46H42N2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine
PubChem CID167065755
Molecular FormulaC46H42N2
Molecular Weight622.86 g/mol
Exact Mass622.33
IUPAC Name7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine
SMILESCc1ccccc1N(C1=CCCC=C1)c1cc(N(c2ccccc2)c2ccccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C46H42N2/c1-31-16-12-14-22-40(31)47(36-18-8-6-9-19-36)42-30-43(48(37-20-10-7-11-21-37)41-23-15-13-17-32(41)2)39-27-25-34-29-35(46(3,4)5)28-33-24-26-38(42)45(39)44(33)34/h6,8-10,12-30H,7,11H2,1-5H3
InChIKeyJREKBLXHRKBWLQ-UHFFFAOYSA-N
XLogP13.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 513.34
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

7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 88951682
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 122578909
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine
CID 129054725
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 165110589
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 145436467
7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 160798873
7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-propan-2-ylphenyl)pyrene-1,3-diamine
CID 129062828
1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 148755949
4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline
CID 90833683
7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 122578935
7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062877
4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile
CID 129074156

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine (CID 167065755) is 7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine.
What is the SMILES notation for 7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine is Cc1ccccc1N(C1=CCCC=C1)c1cc(N(c2ccccc2)c2ccccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.
What is the InChIKey of 7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine?
The InChIKey is JREKBLXHRKBWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N2/c1-31-16-12-14-22-40(31)47(36-18-8-6-9-19-36)42-30-43(48(37-20-10-7-11-21-37)41-23-15-13-17-32(41)2)39-27-25-34-29-35(46(3,4)5)28-33-24-26-38(42)45(39)44(33)34/h6,8-10,12-30H,7,11H2,1-5H3.
What are the key properties of 7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine?
7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine has a molecular weight of 622.86 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine is sourced from PubChem (CID 167065755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).