1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine

C60H64N2 — CID 175098676

IUPAC1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3c(-c4ccccc4)ccc4c(N)c5cc(-c6ccccc6)ccc5c(N)c34)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C60H64N2/c1-57(2,3)45-30-42(31-46(35-45)58(4,5)6)40-27-41(43-32-47(59(7,8)9)36-48(33-43)60(10,11)12)29-44(28-40)53-49(38-21-17-14-18-22-38)25-26-51-54(53)56(62)50-24-23-39(34-52(50)55(51)61)37-19-15-13-16-20-37/h13-36H,61-62H2,1-12H3
InChIKeyWZYRIFWLSFMUSL-UHFFFAOYSA-N
MW813.19 g/mol
LogP16.68
Rot. Bonds5

About 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine

1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine (PubChem CID 175098676) has the molecular formula C60H64N2 and a molecular weight of 813.19 g/mol. Its IUPAC name is 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine.

Molecular Properties

Compound Name1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine
PubChem CID175098676
Molecular FormulaC60H64N2
Molecular Weight813.19 g/mol
Exact Mass812.51
IUPAC Name1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3c(-c4ccccc4)ccc4c(N)c5cc(-c6ccccc6)ccc5c(N)c34)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C60H64N2/c1-57(2,3)45-30-42(31-46(35-45)58(4,5)6)40-27-41(43-32-47(59(7,8)9)36-48(33-43)60(10,11)12)29-44(28-40)53-49(38-21-17-14-18-22-38)25-26-51-54(53)56(62)50-24-23-39(34-52(50)55(51)61)37-19-15-13-16-20-37/h13-36H,61-62H2,1-12H3
InChIKeyWZYRIFWLSFMUSL-UHFFFAOYSA-N
XLogP16.68
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.19
LogP ≤ 516.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline
CID 171730460
2,7-bis(3,5-diphenylphenyl)triphenylene;2-[3-[3,5-bis(3-methylphenyl)phenyl]phenyl]triphenylene;2-(3-tert-butyl-5-triphenylen-2-ylphenyl)triphenylene;2-[3-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 158945524
10-[10-amino-1,2-bis(4-methylphenyl)anthracen-9-yl]-3,4-bis(4-methylphenyl)anthracen-9-amine
CID 118953444
2-[3-(3-tert-butylphenyl)phenyl]-1,3,5-triphenylbenzene
CID 140865935
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
3,14-bis(3,5-ditert-butylphenyl)-21,28-bis(3-phenylphenyl)nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecaene
CID 58282384
1,2-bis(4-methylphenyl)phenanthrene-9,10-diamine
CID 174732037
5-tert-butyl-1-N,3-N-bis[4-(3,5-diphenylphenyl)-3,5-diphenylphenyl]-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 171445880
1-(3-tert-butylphenyl)-3,5-bis(2-phenylphenyl)benzene
CID 140865937
2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene
CID 58501303
1,3-bis(3,5-ditert-butylphenyl)-2-benzofuran;17,24-bis(3,5-ditert-butylphenyl)-3,6,10-triphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene;3,6,10-triphenylhexacyclo[13.5.2.02,11.04,9.012,21.018,22]docosa-1(20),2,4(9),5,7,10,12(21),13,15(22),16,18-undecaene
CID 159556631
1-[2,5-bis(3,5-ditert-butylphenyl)phenyl]-2,5-bis[2,6-bis(3,5-ditert-butylphenyl)phenyl]-4-[3,5-bis(3,5-ditert-butylphenyl)phenyl]benzene
CID 176589286

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine?
The IUPAC name of 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine (CID 175098676) is 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine.
What is the SMILES notation for 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine?
The canonical SMILES for 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3c(-c4ccccc4)ccc4c(N)c5cc(-c6ccccc6)ccc5c(N)c34)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine?
The InChIKey is WZYRIFWLSFMUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N2/c1-57(2,3)45-30-42(31-46(35-45)58(4,5)6)40-27-41(43-32-47(59(7,8)9)36-48(33-43)60(10,11)12)29-44(28-40)53-49(38-21-17-14-18-22-38)25-26-51-54(53)56(62)50-24-23-39(34-52(50)55(51)61)37-19-15-13-16-20-37/h13-36H,61-62H2,1-12H3.
What are the key properties of 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine?
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine has a molecular weight of 813.19 g/mol, XLogP of 16.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine is sourced from PubChem (CID 175098676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).