N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline

C70H76N2 — CID 58251066

IUPACN-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline
SMILESCc1ccc(N(c2ccc(CCCCCCCCc3ccc4c(c3)CC4)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(CCCCCCCCc5ccc6c(c5)CC6)cc4)cc3)cc2)cc1
InChIInChI=1S/C70H76N2/c1-53-19-39-65(40-20-53)71(67-43-25-55(26-44-67)15-11-7-3-5-9-13-17-57-23-29-61-31-33-63(61)51-57)69-47-35-59(36-48-69)60-37-49-70(50-38-60)72(66-41-21-54(2)22-42-66)68-45-27-56(28-46-68)16-12-8-4-6-10-14-18-58-24-30-62-32-34-64(62)52-58/h19-30,35-52H,3-18,31-34H2,1-2H3
InChIKeyNXIVNTQFXXRITJ-UHFFFAOYSA-N
MW945.39 g/mol
LogP19.36
Rot. Bonds25

About N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline

N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline (PubChem CID 58251066) has the molecular formula C70H76N2 and a molecular weight of 945.39 g/mol. Its IUPAC name is N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline.

Molecular Properties

Compound NameN-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline
PubChem CID58251066
Molecular FormulaC70H76N2
Molecular Weight945.39 g/mol
Exact Mass944.60
IUPAC NameN-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline
SMILESCc1ccc(N(c2ccc(CCCCCCCCc3ccc4c(c3)CC4)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(CCCCCCCCc5ccc6c(c5)CC6)cc4)cc3)cc2)cc1
InChIInChI=1S/C70H76N2/c1-53-19-39-65(40-20-53)71(67-43-25-55(26-44-67)15-11-7-3-5-9-13-17-57-23-29-61-31-33-63(61)51-57)69-47-35-59(36-48-69)60-37-49-70(50-38-60)72(66-41-21-54(2)22-42-66)68-45-27-56(28-46-68)16-12-8-4-6-10-14-18-58-24-30-62-32-34-64(62)52-58/h19-30,35-52H,3-18,31-34H2,1-2H3
InChIKeyNXIVNTQFXXRITJ-UHFFFAOYSA-N
XLogP19.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.39
LogP ≤ 519.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline with MolForge

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Related Compounds

4-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-N-methyl-N-[4-[7-(4-methylphenyl)phenanthren-2-yl]phenyl]aniline
CID 58389489
N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 58251007
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-N-[4-[N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-(4-methyl-N-(4-methylphenyl)anilino)anilino]phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 144971641
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 158470830
3-[6-(4-methylphenoxy)hexyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 153457662
3-[10-(4-methylphenoxy)decyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 153457684
4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]butan-1-ol
CID 67358855
3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58151344
6-[4-(N-[4-(6-hydroxyhexyl)phenyl]-4-methylanilino)phenyl]hexan-1-ol
CID 20580260
N-[4-[4-[2,5-bis[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-4-methylphenyl]-2,5-bis(hex-5-enyl)phenyl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline
CID 162713460

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline?
The IUPAC name of N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline (CID 58251066) is N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline.
What is the SMILES notation for N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline?
The canonical SMILES for N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline is Cc1ccc(N(c2ccc(CCCCCCCCc3ccc4c(c3)CC4)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(CCCCCCCCc5ccc6c(c5)CC6)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline?
The InChIKey is NXIVNTQFXXRITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76N2/c1-53-19-39-65(40-20-53)71(67-43-25-55(26-44-67)15-11-7-3-5-9-13-17-57-23-29-61-31-33-63(61)51-57)69-47-35-59(36-48-69)60-37-49-70(50-38-60)72(66-41-21-54(2)22-42-66)68-45-27-56(28-46-68)16-12-8-4-6-10-14-18-58-24-30-62-32-34-64(62)52-58/h19-30,35-52H,3-18,31-34H2,1-2H3.
What are the key properties of N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline?
N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline has a molecular weight of 945.39 g/mol, XLogP of 19.36, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-N-[4-[4-(N-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-4-methylanilino)phenyl]phenyl]-4-methylaniline is sourced from PubChem (CID 58251066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).