4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline

C42H37N — CID 58251076

IUPAC4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline
SMILESCc1ccc(-c2cc(C)c(-c3ccc(N(C)c4ccc(-c5cccc(-c6ccc7c(c6)CC7)c5)cc4)cc3)cc2C)cc1
InChIInChI=1S/C42H37N/c1-28-8-10-33(11-9-28)41-24-30(3)42(25-29(41)2)34-18-22-40(23-19-34)43(4)39-20-16-32(17-21-39)35-6-5-7-36(26-35)38-15-13-31-12-14-37(31)27-38/h5-11,13,15-27H,12,14H2,1-4H3
InChIKeyLNMPBAVNVUQCED-UHFFFAOYSA-N
MW555.77 g/mol
LogP11.15
Rot. Bonds6

About 4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline

4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline (PubChem CID 58251076) has the molecular formula C42H37N and a molecular weight of 555.77 g/mol. Its IUPAC name is 4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline.

Molecular Properties

Compound Name4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline
PubChem CID58251076
Molecular FormulaC42H37N
Molecular Weight555.77 g/mol
Exact Mass555.29
IUPAC Name4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline
SMILESCc1ccc(-c2cc(C)c(-c3ccc(N(C)c4ccc(-c5cccc(-c6ccc7c(c6)CC7)c5)cc4)cc3)cc2C)cc1
InChIInChI=1S/C42H37N/c1-28-8-10-33(11-9-28)41-24-30(3)42(25-29(41)2)34-18-22-40(23-19-34)43(4)39-20-16-32(17-21-39)35-6-5-7-36(26-35)38-15-13-31-12-14-37(31)27-38/h5-11,13,15-27H,12,14H2,1-4H3
InChIKeyLNMPBAVNVUQCED-UHFFFAOYSA-N
XLogP11.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 58250924
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline
CID 71009597
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
N-methyl-4-[3-(4-methylphenyl)phenyl]-N-phenylaniline
CID 58151391
4-[(E)-2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 58251040
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline
CID 58250969
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[4-(4-methylphenyl)naphthalen-1-yl]phenyl]aniline;N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-methyl-4-[3-methyl-10-(4-methylphenyl)anthracen-9-yl]aniline
CID 123217904
N-methyl-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 143685330
N-methyl-N-phenyl-3-(3-phenylphenyl)aniline;N-methyl-N-phenyl-3-(4-phenylphenyl)aniline;N-methyl-N-phenyl-4-(2-phenylphenyl)aniline;N-methyl-N-phenyl-4-(3-phenylphenyl)aniline
CID 158130832
5-(4-methylphenyl)-2,3-dihydro-1H-indene
CID 59217485
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[4-(N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]anilino)phenyl]phenyl]-7,9,9-trimethylfluoren-2-amine
CID 118065696
3-[7-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)heptyl]-N-methyl-N-[4-(4-methylphenyl)phenyl]aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]aniline;3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methyl-N-[4-[3-(4-methylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]aniline
CID 158207385

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline?
The IUPAC name of 4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline (CID 58251076) is 4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline.
What is the SMILES notation for 4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline?
The canonical SMILES for 4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline is Cc1ccc(-c2cc(C)c(-c3ccc(N(C)c4ccc(-c5cccc(-c6ccc7c(c6)CC7)c5)cc4)cc3)cc2C)cc1.
What is the InChIKey of 4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline?
The InChIKey is LNMPBAVNVUQCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N/c1-28-8-10-33(11-9-28)41-24-30(3)42(25-29(41)2)34-18-22-40(23-19-34)43(4)39-20-16-32(17-21-39)35-6-5-7-36(26-35)38-15-13-31-12-14-37(31)27-38/h5-11,13,15-27H,12,14H2,1-4H3.
What are the key properties of 4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline?
4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline has a molecular weight of 555.77 g/mol, XLogP of 11.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]phenyl]-N-methylaniline is sourced from PubChem (CID 58251076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).