N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline

C85H80Br2N2 — CID 89064522

IUPACN-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline
SMILESCCCCCCCCc1cccc(N(c2ccc(-c3ccc(Br)cc3)cc2)c2cccc(-c3ccc4ccc(C)c(-c5c(C)ccc6ccc(-c7cccc(N(c8ccc(-c9ccc(Br)cc9)cc8)c8cccc(CCCCCCC)c8)c7)cc56)c4c3)c2)c1
InChIInChI=1S/C85H80Br2N2/c1-5-7-9-11-13-15-21-63-23-17-27-79(55-63)89(77-52-44-67(45-53-77)65-40-48-75(87)49-41-65)81-29-19-25-71(57-81)73-37-35-69-33-31-61(4)85(83(69)59-73)84-60(3)30-32-68-34-36-72(58-82(68)84)70-24-18-28-80(56-70)88(78-26-16-22-62(54-78)20-14-12-10-8-6-2)76-50-42-66(43-51-76)64-38-46-74(86)47-39-64/h16-19,22-59H,5-15,20-21H2,1-4H3
InChIKeyOVOLOWYJCKARKM-UHFFFAOYSA-N
MW1289.40 g/mol
LogP26.83
Rot. Bonds24

About N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline

N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline (PubChem CID 89064522) has the molecular formula C85H80Br2N2 and a molecular weight of 1289.40 g/mol. Its IUPAC name is N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline.

Molecular Properties

Compound NameN-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline
PubChem CID89064522
Molecular FormulaC85H80Br2N2
Molecular Weight1289.40 g/mol
Exact Mass1286.47
IUPAC NameN-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline
SMILESCCCCCCCCc1cccc(N(c2ccc(-c3ccc(Br)cc3)cc2)c2cccc(-c3ccc4ccc(C)c(-c5c(C)ccc6ccc(-c7cccc(N(c8ccc(-c9ccc(Br)cc9)cc8)c8cccc(CCCCCCC)c8)c7)cc56)c4c3)c2)c1
InChIInChI=1S/C85H80Br2N2/c1-5-7-9-11-13-15-21-63-23-17-27-79(55-63)89(77-52-44-67(45-53-77)65-40-48-75(87)49-41-65)81-29-19-25-71(57-81)73-37-35-69-33-31-61(4)85(83(69)59-73)84-60(3)30-32-68-34-36-72(58-82(68)84)70-24-18-28-80(56-70)88(78-26-16-22-62(54-78)20-14-12-10-8-6-2)76-50-42-66(43-51-76)64-38-46-74(86)47-39-64/h16-19,22-59H,5-15,20-21H2,1-4H3
InChIKeyOVOLOWYJCKARKM-UHFFFAOYSA-N
XLogP26.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001289.40
LogP ≤ 526.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline with MolForge

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Related Compounds

N-[4-[5-[6-[4-(3-bromo-N-(3-octylphenyl)anilino)phenyl]-2-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]phenyl]-N-(3-bromophenyl)-3-octylaniline;3-methyl-N-[4-[6-methyl-5-[2-methyl-6-[4-(3-methyl-N-(3-octylphenyl)anilino)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-N-(3-octylphenyl)aniline
CID 90729453
N-[4-[3,5-bis[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]phenyl]phenyl]-3-butyl-N-(3-butylphenyl)aniline
CID 18346375
N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline
CID 20688277
N-[4-[4-[3-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline
CID 59449658
N-(4-bromophenyl)-N-[4-[4-[4-[4-(N-(4-bromophenyl)-4-phenylanilino)phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-4-phenylaniline
CID 87103295
6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine
CID 130398276
4-(4-bromophenyl)-N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[4-(4-bromophenyl)phenyl]anilino]phenyl]-2-octylnaphthalen-1-yl]-3-octylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]aniline
CID 169304138
N-(4-bromophenyl)-N-[4-[4-(N-(4-bromophenyl)-4-butylanilino)phenyl]phenyl]-4-methylaniline
CID 58210318
N-phenyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-3-undecylaniline
CID 130356199
3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline
CID 143269144
3-butyl-N-(3-butylphenyl)-N-phenylaniline
CID 90178850
3-(4-hexylphenyl)-N-methyl-N-(4-methylphenyl)aniline
CID 163613245

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline?
The IUPAC name of N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline (CID 89064522) is N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline.
What is the SMILES notation for N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline?
The canonical SMILES for N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline is CCCCCCCCc1cccc(N(c2ccc(-c3ccc(Br)cc3)cc2)c2cccc(-c3ccc4ccc(C)c(-c5c(C)ccc6ccc(-c7cccc(N(c8ccc(-c9ccc(Br)cc9)cc8)c8cccc(CCCCCCC)c8)c7)cc56)c4c3)c2)c1.
What is the InChIKey of N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline?
The InChIKey is OVOLOWYJCKARKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H80Br2N2/c1-5-7-9-11-13-15-21-63-23-17-27-79(55-63)89(77-52-44-67(45-53-77)65-40-48-75(87)49-41-65)81-29-19-25-71(57-81)73-37-35-69-33-31-61(4)85(83(69)59-73)84-60(3)30-32-68-34-36-72(58-82(68)84)70-24-18-28-80(56-70)88(78-26-16-22-62(54-78)20-14-12-10-8-6-2)76-50-42-66(43-51-76)64-38-46-74(86)47-39-64/h16-19,22-59H,5-15,20-21H2,1-4H3.
What are the key properties of N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline?
N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline has a molecular weight of 1289.40 g/mol, XLogP of 26.83, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-[7-[3-[4-(4-bromophenyl)-N-(3-octylphenyl)anilino]phenyl]-2-methylnaphthalen-1-yl]-7-methylnaphthalen-2-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-heptylaniline is sourced from PubChem (CID 89064522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).