N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine

C55H43BrN2 — CID 59575236

IUPACN-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine
SMILESCc1ccc(N(c2ccc(-c3c4ccccc4c(N(c4ccc(C)cc4)C4C=Cc5cc(Br)ccc5C4)c4ccccc34)cc2)c2ccc3cc(C)ccc3c2)cc1
InChIInChI=1S/C55H43BrN2/c1-36-13-24-45(25-14-36)57(48-30-21-40-32-38(3)12-17-42(40)34-48)46-28-19-39(20-29-46)54-50-8-4-6-10-52(50)55(53-11-7-5-9-51(53)54)58(47-26-15-37(2)16-27-47)49-31-22-41-33-44(56)23-18-43(41)35-49/h4-34,49H,35H2,1-3H3
InChIKeyFHWXXAWJNRLUHG-UHFFFAOYSA-N
MW811.87 g/mol
LogP15.75
Rot. Bonds7

About N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine

N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine (PubChem CID 59575236) has the molecular formula C55H43BrN2 and a molecular weight of 811.87 g/mol. Its IUPAC name is N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine.

Molecular Properties

Compound NameN-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine
PubChem CID59575236
Molecular FormulaC55H43BrN2
Molecular Weight811.87 g/mol
Exact Mass810.26
IUPAC NameN-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine
SMILESCc1ccc(N(c2ccc(-c3c4ccccc4c(N(c4ccc(C)cc4)C4C=Cc5cc(Br)ccc5C4)c4ccccc34)cc2)c2ccc3cc(C)ccc3c2)cc1
InChIInChI=1S/C55H43BrN2/c1-36-13-24-45(25-14-36)57(48-30-21-40-32-38(3)12-17-42(40)34-48)46-28-19-39(20-29-46)54-50-8-4-6-10-52(50)55(53-11-7-5-9-51(53)54)58(47-26-15-37(2)16-27-47)49-31-22-41-33-44(56)23-18-43(41)35-49/h4-34,49H,35H2,1-3H3
InChIKeyFHWXXAWJNRLUHG-UHFFFAOYSA-N
XLogP15.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.87
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N,7-N-bis(3,4-diethylphenyl)-7-N-(1,2-dihydronaphthalen-2-yl)-2-N-naphthalen-2-ylphenanthrene-2,7-diamine
CID 143938037
6-methyl-N-naphthalen-2-yl-9,10-diphenyl-N-(4-phenylphenyl)anthracen-2-amine
CID 143494720
9-(4-methylphenyl)-2-N,6-N-dinaphthalen-2-yl-2-N,6-N,10-triphenylanthracene-2,6-diamine
CID 59766271
10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
CID 158552329
10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
CID 58722432
9-(3,5-dimethylphenyl)-6-N-naphthalen-2-yl-2-N,2-N,6-N,10-tetraphenylanthracene-2,6-diamine
CID 89061203
N-(9,9-dimethylfluoren-2-yl)-10-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]-N-phenylanthracen-9-amine
CID 59221508
10-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-N-(4-methylphenyl)-N-naphthalen-2-ylanthracen-9-amine
CID 59221590
4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,4-diamine
CID 59221804
7,14-bis(4-methylphenyl)-3-N,10-N-dinaphthalen-2-yl-3-N,10-N-diphenylnaphtho[1,2-b]phenanthrene-3,10-diamine
CID 118912626
25,25-dimethyl-N,N-bis(4-methylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-20-amine
CID 121431529
N-[4-[(E)-2-[4-(N-anthracen-9-ylanilino)phenyl]ethenyl]phenyl]-N-phenylanthracen-9-amine;N-[4-[(E)-2-[4-(dinaphthalen-2-ylamino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;N,10-diphenyl-N-[4-[(E)-2-[4-(N-(10-phenylanthracen-9-yl)anilino)phenyl]ethenyl]phenyl]anthracen-9-amine;N-[4-[(E)-2-[4-(N-(6-methoxynaphthalen-2-yl)anilino)phenyl]ethenyl]phenyl]-6-methyl-N-phenylnaphthalen-2-amine;6-methyl-N-[4-[(E)-2-[4-(N-(6-methylnaphthalen-2-yl)anilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine;N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine;N-[4-[(E)-2-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]ethenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine;N-(4-naphthalen-2-ylphenyl)-4-[(E)-2-[4-(N-(4-naphthalen-2-ylphenyl)anilino)phenyl]ethenyl]-N-phenylaniline
CID 158005530

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine?
The IUPAC name of N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine (CID 59575236) is N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine.
What is the SMILES notation for N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine?
The canonical SMILES for N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine is Cc1ccc(N(c2ccc(-c3c4ccccc4c(N(c4ccc(C)cc4)C4C=Cc5cc(Br)ccc5C4)c4ccccc34)cc2)c2ccc3cc(C)ccc3c2)cc1.
What is the InChIKey of N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine?
The InChIKey is FHWXXAWJNRLUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43BrN2/c1-36-13-24-45(25-14-36)57(48-30-21-40-32-38(3)12-17-42(40)34-48)46-28-19-39(20-29-46)54-50-8-4-6-10-52(50)55(53-11-7-5-9-51(53)54)58(47-26-15-37(2)16-27-47)49-31-22-41-33-44(56)23-18-43(41)35-49/h4-34,49H,35H2,1-3H3.
What are the key properties of N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine?
N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine has a molecular weight of 811.87 g/mol, XLogP of 15.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,2-dihydronaphthalen-2-yl)-10-[4-(4-methyl-N-(6-methylnaphthalen-2-yl)anilino)phenyl]-N-(4-methylphenyl)anthracen-9-amine is sourced from PubChem (CID 59575236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).