1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine

C52H54N2 — CID 167065646

IUPAC1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cc5)ccc5c4c3c2CC5)cc1
InChIInChI=1S/C52H54N2/c1-33(2)37-9-21-43(22-10-37)53(44-23-11-38(12-24-44)34(3)4)49-31-19-41-18-30-48-50(32-20-42-17-29-47(49)51(41)52(42)48)54(45-25-13-39(14-26-45)35(5)6)46-27-15-40(16-28-46)36(7)8/h9-17,19-29,31-36H,18,30H2,1-8H3
InChIKeyHUSKTDHLPGGLNG-UHFFFAOYSA-N
MW707.02 g/mol
LogP15.52
Rot. Bonds10

About 1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine (PubChem CID 167065646) has the molecular formula C52H54N2 and a molecular weight of 707.02 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine
PubChem CID167065646
Molecular FormulaC52H54N2
Molecular Weight707.02 g/mol
Exact Mass706.43
IUPAC Name1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cc5)ccc5c4c3c2CC5)cc1
InChIInChI=1S/C52H54N2/c1-33(2)37-9-21-43(22-10-37)53(44-23-11-38(12-24-44)34(3)4)49-31-19-41-18-30-48-50(32-20-42-17-29-47(49)51(41)52(42)48)54(45-25-13-39(14-26-45)35(5)6)46-27-15-40(16-28-46)36(7)8/h9-17,19-29,31-36H,18,30H2,1-8H3
InChIKeyHUSKTDHLPGGLNG-UHFFFAOYSA-N
XLogP15.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 515.52
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(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59133312
1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine
CID 170443596
N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 70936264
2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine
CID 91347233
4-(N-[6-(2,3-dihydroindol-1-yl)-4,5-dihydropyren-1-yl]-4-methylanilino)benzonitrile;ethane
CID 144777465
1-N-cyclohexa-1,3-dien-1-yl-6-N-cyclohexa-2,4-dien-1-yl-1-N,6-N-diphenyl-4,5-dihydropyrene-1,6-diamine
CID 89097008
1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 158240159
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
N-[4-[4-(N-naphthalen-1-yl-4-propan-2-ylanilino)phenyl]phenyl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine
CID 66791153
8-N,22-N-bis(4-methoxyphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890448
N-phenyl-N-(2-phenylphenyl)-1,2-dihydroacenaphthylen-3-amine
CID 22630556
8-N,22-N-bis(4-methylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890344

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine?
The IUPAC name of 1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine (CID 167065646) is 1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine.
What is the SMILES notation for 1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine?
The canonical SMILES for 1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine is CC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cc5)ccc5c4c3c2CC5)cc1.
What is the InChIKey of 1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine?
The InChIKey is HUSKTDHLPGGLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N2/c1-33(2)37-9-21-43(22-10-37)53(44-23-11-38(12-24-44)34(3)4)49-31-19-41-18-30-48-50(32-20-42-17-29-47(49)51(41)52(42)48)54(45-25-13-39(14-26-45)35(5)6)46-27-15-40(16-28-46)36(7)8/h9-17,19-29,31-36H,18,30H2,1-8H3.
What are the key properties of 1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine?
1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine has a molecular weight of 707.02 g/mol, XLogP of 15.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,6-N,6-N-tetrakis(4-propan-2-ylphenyl)-4,5-dihydropyrene-1,6-diamine is sourced from PubChem (CID 167065646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).