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

C76H91N — CID 162713460

IUPACN-[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
SMILESC=CCCCCc1cc(-c2cc(CCCCCCc3ccc4c(c3)CC4)c(C)cc2CCCCCCc2ccc3c(c2)CC3)c(CCCCC=C)cc1-c1ccc(N(c2ccc(C)cc2)c2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C76H91N/c1-7-10-12-20-28-69-55-76(70(29-21-13-11-8-2)54-74(69)64-42-48-73(49-43-64)77(71-44-30-56(4)31-45-71)72-46-40-61(41-47-72)57(5)9-3)75-53-65(26-22-16-14-18-24-59-32-34-62-36-38-66(62)51-59)58(6)50-68(75)27-23-17-15-19-25-60-33-35-63-37-39-67(63)52-60/h7-8,30-35,40-55,57H,1-2,9-29,36-39H2,3-6H3
InChIKeyRABCDPOADJHWEY-UHFFFAOYSA-N
MW1018.57 g/mol
LogP21.31
Rot. Bonds31

About 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

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 (PubChem CID 162713460) has the molecular formula C76H91N and a molecular weight of 1018.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162713460
Molecular FormulaC76H91N
Molecular Weight1018.57 g/mol
Exact Mass1017.72
IUPAC NameN-[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
SMILESC=CCCCCc1cc(-c2cc(CCCCCCc3ccc4c(c3)CC4)c(C)cc2CCCCCCc2ccc3c(c2)CC3)c(CCCCC=C)cc1-c1ccc(N(c2ccc(C)cc2)c2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C76H91N/c1-7-10-12-20-28-69-55-76(70(29-21-13-11-8-2)54-74(69)64-42-48-73(49-43-64)77(71-44-30-56(4)31-45-71)72-46-40-61(41-47-72)57(5)9-3)75-53-65(26-22-16-14-18-24-59-32-34-62-36-38-66(62)51-59)58(6)50-68(75)27-23-17-15-19-25-60-33-35-63-37-39-67(63)52-60/h7-8,30-35,40-55,57H,1-2,9-29,36-39H2,3-6H3
InChIKeyRABCDPOADJHWEY-UHFFFAOYSA-N
XLogP21.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.57
LogP ≤ 521.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline
CID 58281924
N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene
CID 91206496
4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 58282093
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene
CID 159894360
N-(4-butan-2-ylphenyl)-N-[4-[4-(2,4-dimethylphenyl)-3-methylphenyl]phenyl]-4-methylaniline
CID 58720503
1-methyl-4-[4-(4-methylphenyl)phenyl]-2,5-dipropylbenzene
CID 59821643
2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enyl-7-phenylfluorene
CID 155614214
4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline
CID 58412071
1-hex-5-enyl-4-(4-methylphenyl)benzene
CID 59812350
N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 159383096
2-(4-butan-2-ylphenyl)-9-(2,5-dimethylphenyl)-9-oct-7-enylfluorene
CID 155614174

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCCCc1cc(-c2cc(CCCCCCc3ccc4c(c3)CC4)c(C)cc2CCCCCCc2ccc3c(c2)CC3)c(CCCCC=C)cc1-c1ccc(N(c2ccc(C)cc2)c2ccc(C(C)CC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is RABCDPOADJHWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H91N/c1-7-10-12-20-28-69-55-76(70(29-21-13-11-8-2)54-74(69)64-42-48-73(49-43-64)77(71-44-30-56(4)31-45-71)72-46-40-61(41-47-72)57(5)9-3)75-53-65(26-22-16-14-18-24-59-32-34-62-36-38-66(62)51-59)58(6)50-68(75)27-23-17-15-19-25-60-33-35-63-37-39-67(63)52-60/h7-8,30-35,40-55,57H,1-2,9-29,36-39H2,3-6H3.
What are the key properties of 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?
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 has a molecular weight of 1018.57 g/mol, XLogP of 21.31, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162713460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).