4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline

C55H64BrN — CID 89166887

IUPAC4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline
SMILESCC(C)c1ccc(N(c2ccc(-c3c4cc5c(cc4c(Br)c4cc6c(cc34)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C55H64BrN/c1-34(2)35-14-20-38(21-15-35)57(40-24-18-37(19-25-40)51(3,4)5)39-22-16-36(17-23-39)49-41-30-45-47(54(10,11)28-26-52(45,6)7)32-43(41)50(56)44-33-48-46(31-42(44)49)53(8,9)27-29-55(48,12)13/h14-25,30-34H,26-29H2,1-13H3
InChIKeyFWQDQWUQMFCVHD-UHFFFAOYSA-N
MW819.03 g/mol
LogP17.01
Rot. Bonds5

About 4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline

4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline (PubChem CID 89166887) has the molecular formula C55H64BrN and a molecular weight of 819.03 g/mol. Its IUPAC name is 4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline.

Molecular Properties

Compound Name4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline
PubChem CID89166887
Molecular FormulaC55H64BrN
Molecular Weight819.03 g/mol
Exact Mass817.42
IUPAC Name4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline
SMILESCC(C)c1ccc(N(c2ccc(-c3c4cc5c(cc4c(Br)c4cc6c(cc34)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C55H64BrN/c1-34(2)35-14-20-38(21-15-35)57(40-24-18-37(19-25-40)51(3,4)5)39-22-16-36(17-23-39)49-41-30-45-47(54(10,11)28-26-52(45,6)7)32-43(41)50(56)44-33-48-46(31-42(44)49)53(8,9)27-29-55(48,12)13/h14-25,30-34H,26-29H2,1-13H3
InChIKeyFWQDQWUQMFCVHD-UHFFFAOYSA-N
XLogP17.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.03
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline with MolForge

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Related Compounds

1,1,4,4,8,8,11,11-octamethyl-N-(4-methylphenyl)-13-[4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)phenyl]-N-(4-propan-2-ylphenyl)-2,3,9,10-tetrahydropentacen-6-amine
CID 89167029
4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
6-N,13-N-bis(4-tert-butylphenyl)-1,1,4,4,8,8,11,11-octamethyl-6-N,13-N-bis(4-propan-2-ylphenyl)pentacene-6,13-diamine;9,10-dinaphthalen-2-ylanthracene
CID 158257016
5,6,11,12-tetrakis(4-tert-butylphenyl)-2,8-di(propan-2-yl)tetracene
CID 162426419
2-N,2-N,11-N-tris(4-tert-butylphenyl)-11-N-(4-propan-2-ylphenyl)benzo[c]phenanthrene-2,11-diamine
CID 91347233
10-[4-(N-(4-butan-2-ylphenyl)anilino)phenyl]-2,6-ditert-butyl-N-phenyl-N-(4-propan-2-ylphenyl)anthracen-9-amine
CID 89058649
N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-tert-butylphenyl)-4-propan-2-ylaniline
CID 138547339
N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 70936264
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775
1-tert-butyl-4-(4-propan-2-ylphenyl)benzene;ethane
CID 159065709
5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426455
4-tert-butyl-N,N-dimethylaniline;N,N-dimethyl-4-propan-2-ylaniline
CID 159098824

Frequently Asked Questions

What is the IUPAC name of 4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline?
The IUPAC name of 4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline (CID 89166887) is 4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline.
What is the SMILES notation for 4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline?
The canonical SMILES for 4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline is CC(C)c1ccc(N(c2ccc(-c3c4cc5c(cc4c(Br)c4cc6c(cc34)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline?
The InChIKey is FWQDQWUQMFCVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64BrN/c1-34(2)35-14-20-38(21-15-35)57(40-24-18-37(19-25-40)51(3,4)5)39-22-16-36(17-23-39)49-41-30-45-47(54(10,11)28-26-52(45,6)7)32-43(41)50(56)44-33-48-46(31-42(44)49)53(8,9)27-29-55(48,12)13/h14-25,30-34H,26-29H2,1-13H3.
What are the key properties of 4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline?
4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline has a molecular weight of 819.03 g/mol, XLogP of 17.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-bromo-1,1,4,4,8,8,11,11-octamethyl-2,3,9,10-tetrahydropentacen-6-yl)-N-(4-tert-butylphenyl)-N-(4-propan-2-ylphenyl)aniline is sourced from PubChem (CID 89166887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).