1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine

C56H60N2 — CID 146497193

IUPAC1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc4cccc5ccc2c3c54)cc1
InChIInChI=1S/C56H60N2/c1-53(2,3)39-18-26-43(27-19-39)57(44-28-20-40(21-29-44)54(4,5)6)49-36-50(48-35-17-38-15-13-14-37-16-34-47(49)52(48)51(37)38)58(45-30-22-41(23-31-45)55(7,8)9)46-32-24-42(25-33-46)56(10,11)12/h13-36H,1-12H3
InChIKeyCUFSRWZWCDPCNE-UHFFFAOYSA-N
MW761.11 g/mol
LogP16.71
Rot. Bonds6

About 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine

1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine (PubChem CID 146497193) has the molecular formula C56H60N2 and a molecular weight of 761.11 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
PubChem CID146497193
Molecular FormulaC56H60N2
Molecular Weight761.11 g/mol
Exact Mass760.48
IUPAC Name1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc4cccc5ccc2c3c54)cc1
InChIInChI=1S/C56H60N2/c1-53(2,3)39-18-26-43(27-19-39)57(44-28-20-40(21-29-44)54(4,5)6)49-36-50(48-35-17-38-15-13-14-37-16-34-47(49)52(48)51(37)38)58(45-30-22-41(23-31-45)55(7,8)9)46-32-24-42(25-33-46)56(10,11)12/h13-36H,1-12H3
InChIKeyCUFSRWZWCDPCNE-UHFFFAOYSA-N
XLogP16.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.11
LogP ≤ 516.71
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,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-tert-butylphenyl)pyrene-1,3,6,8-tetramine
CID 167403972
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
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
3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
CID 118581671
N,N-bis(4-ethylphenyl)pyren-1-amine
CID 15279343
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
1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59133312
7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 88951682
2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine
CID 59260437
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
4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
CID 59309126
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

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine?
The IUPAC name of 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine (CID 146497193) is 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccc4cccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine?
The InChIKey is CUFSRWZWCDPCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N2/c1-53(2,3)39-18-26-43(27-19-39)57(44-28-20-40(21-29-44)54(4,5)6)49-36-50(48-35-17-38-15-13-14-37-16-34-47(49)52(48)51(37)38)58(45-30-22-41(23-31-45)55(7,8)9)46-32-24-42(25-33-46)56(10,11)12/h13-36H,1-12H3.
What are the key properties of 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine?
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine has a molecular weight of 761.11 g/mol, XLogP of 16.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 146497193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).