1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine

C55H44N2 — CID 89060244

IUPAC1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
SMILESC=C(C)c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C55H44N2/c1-36(2)37-14-24-45(25-15-37)56(47-26-16-38-10-6-8-12-42(38)34-47)51-32-20-40-19-31-50-52(33-21-41-18-30-49(51)53(40)54(41)50)57(46-28-22-44(23-29-46)55(3,4)5)48-27-17-39-11-7-9-13-43(39)35-48/h6-35H,1H2,2-5H3
InChIKeyGTMDLIBSZDQMBU-UHFFFAOYSA-N
MW732.97 g/mol
LogP16.16
Rot. Bonds7

About 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine

1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine (PubChem CID 89060244) has the molecular formula C55H44N2 and a molecular weight of 732.97 g/mol. Its IUPAC name is 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
PubChem CID89060244
Molecular FormulaC55H44N2
Molecular Weight732.97 g/mol
Exact Mass732.35
IUPAC Name1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
SMILESC=C(C)c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C55H44N2/c1-36(2)37-14-24-45(25-15-37)56(47-26-16-38-10-6-8-12-42(38)34-47)51-32-20-40-19-31-50-52(33-21-41-18-30-49(51)53(40)54(41)50)57(46-28-22-44(23-29-46)55(3,4)5)48-27-17-39-11-7-9-13-43(39)35-48/h6-35H,1H2,2-5H3
InChIKeyGTMDLIBSZDQMBU-UHFFFAOYSA-N
XLogP16.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 516.16
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(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
CID 89060281
1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59133312
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
CID 59133433
1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine
CID 58322518
N-[4-[(E)-2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 89067707
N-(4-tert-butylphenyl)-N-[4-[7-[4-(4-tert-butyl-N-pyren-1-ylanilino)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyren-1-amine
CID 58905963
1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
CID 176881153
1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166584273
1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 160638622
5-tert-butyl-1-N,1-N,3-N-tris(4-tert-butylphenyl)-3-N-naphthalen-2-yl-2-(3-phenylphenyl)benzene-1,3-diamine
CID 156546870

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine (CID 89060244) is 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine is C=C(C)c1ccc(N(c2ccc3ccccc3c2)c2ccc3ccc4c(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
The InChIKey is GTMDLIBSZDQMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N2/c1-36(2)37-14-24-45(25-15-37)56(47-26-16-38-10-6-8-12-42(38)34-47)51-32-20-40-19-31-50-52(33-21-41-18-30-49(51)53(40)54(41)50)57(46-28-22-44(23-29-46)55(3,4)5)48-27-17-39-11-7-9-13-43(39)35-48/h6-35H,1H2,2-5H3.
What are the key properties of 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine?
1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine has a molecular weight of 732.97 g/mol, XLogP of 16.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 89060244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).