2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine

C54H46N4 — CID 59260437

IUPAC2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine
SMILESCC(C)(C)c1ccc(N(c2cc3ccc4cc(N(c5ccc(C(C)(C)C)cc5)c5cccc6cccnc56)cc5ccc(c2)c3c45)c2cccc3cccnc23)cc1
InChIInChI=1S/C54H46N4/c1-53(2,3)41-21-25-43(26-22-41)57(47-15-7-11-35-13-9-29-55-51(35)47)45-31-37-17-19-39-33-46(34-40-20-18-38(32-45)49(37)50(39)40)58(44-27-23-42(24-28-44)54(4,5)6)48-16-8-12-36-14-10-30-56-52(36)48/h7-34H,1-6H3
InChIKeyRADGAYDGUUHCLB-UHFFFAOYSA-N
MW750.99 g/mol
LogP15.22
Rot. Bonds6

About 2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine

2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine (PubChem CID 59260437) has the molecular formula C54H46N4 and a molecular weight of 750.99 g/mol. Its IUPAC name is 2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine
PubChem CID59260437
Molecular FormulaC54H46N4
Molecular Weight750.99 g/mol
Exact Mass750.37
IUPAC Name2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine
SMILESCC(C)(C)c1ccc(N(c2cc3ccc4cc(N(c5ccc(C(C)(C)C)cc5)c5cccc6cccnc56)cc5ccc(c2)c3c45)c2cccc3cccnc23)cc1
InChIInChI=1S/C54H46N4/c1-53(2,3)41-21-25-43(26-22-41)57(47-15-7-11-35-13-9-29-55-51(35)47)45-31-37-17-19-39-33-46(34-40-20-18-38(32-45)49(37)50(39)40)58(44-27-23-42(24-28-44)54(4,5)6)48-16-8-12-36-14-10-30-56-52(36)48/h7-34H,1-6H3
InChIKeyRADGAYDGUUHCLB-UHFFFAOYSA-N
XLogP15.22
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.99
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
N-(3-phenylphenyl)-N-(4-phenylphenyl)benzo[h]quinolin-10-amine
CID 118003349
N-(4-tert-butylphenyl)-N-propan-2-ylpyren-2-amine
CID 59308585
12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-8'-methyl-9'-[(Z)-prop-1-enyl]spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,7'-cyclopenta[h]quinoline]-12,18-diamine
CID 134172981
N-[4-[(E)-2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 89067707
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
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-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 70892844
N,N-bis(4-tert-butylphenyl)pyridin-2-amine
CID 170994719
N-[4-[2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 91122329
N-(4-tert-butylphenyl)-2,3-dinaphthalen-2-yl-N-phenylaniline
CID 177097061
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 2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine (CID 59260437) is 2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine is CC(C)(C)c1ccc(N(c2cc3ccc4cc(N(c5ccc(C(C)(C)C)cc5)c5cccc6cccnc56)cc5ccc(c2)c3c45)c2cccc3cccnc23)cc1.
What is the InChIKey of 2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine?
The InChIKey is RADGAYDGUUHCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N4/c1-53(2,3)41-21-25-43(26-22-41)57(47-15-7-11-35-13-9-29-55-51(35)47)45-31-37-17-19-39-33-46(34-40-20-18-38(32-45)49(37)50(39)40)58(44-27-23-42(24-28-44)54(4,5)6)48-16-8-12-36-14-10-30-56-52(36)48/h7-34H,1-6H3.
What are the key properties of 2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine?
2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine has a molecular weight of 750.99 g/mol, XLogP of 15.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-di(quinolin-8-yl)pyrene-2,7-diamine is sourced from PubChem (CID 59260437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).