N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline

C42H35N — CID 129282050

IUPACN-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline
SMILESCc1cccc(C2=C3C=CC=CC3C(c3cccc(N(C)c4cccc(-c5ccc6c(c5)CC6)c4)c3)c3ccccc32)c1
InChIInChI=1S/C42H35N/c1-28-10-7-12-33(24-28)41-37-16-3-5-18-39(37)42(40-19-6-4-17-38(40)41)34-13-9-15-36(27-34)43(2)35-14-8-11-30(26-35)32-23-21-29-20-22-31(29)25-32/h3-19,21,23-27,39,42H,20,22H2,1-2H3
InChIKeyWHEZQNWPSIHMDF-UHFFFAOYSA-N
MW553.75 g/mol
LogP10.22
Rot. Bonds5

About N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline

N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline (PubChem CID 129282050) has the molecular formula C42H35N and a molecular weight of 553.75 g/mol. Its IUPAC name is N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline.

Molecular Properties

Compound NameN-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline
PubChem CID129282050
Molecular FormulaC42H35N
Molecular Weight553.75 g/mol
Exact Mass553.28
IUPAC NameN-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline
SMILESCc1cccc(C2=C3C=CC=CC3C(c3cccc(N(C)c4cccc(-c5ccc6c(c5)CC6)c4)c3)c3ccccc32)c1
InChIInChI=1S/C42H35N/c1-28-10-7-12-33(24-28)41-37-16-3-5-18-39(37)42(40-19-6-4-17-38(40)41)34-13-9-15-36(27-34)43(2)35-14-8-11-30(26-35)32-23-21-29-20-22-31(29)25-32/h3-19,21,23-27,39,42H,20,22H2,1-2H3
InChIKeyWHEZQNWPSIHMDF-UHFFFAOYSA-N
XLogP10.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline with MolForge

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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
9-[4-(8,9-dihydro-7H-benzo[7]annulen-1-yl)phenyl]-10-naphthalen-2-yl-4a,10-dihydroanthracene
CID 143168382
9-(2,6-difluorophenyl)-10-[7-[10-(2,6-difluorophenyl)-8a,9-dihydroanthracen-9-yl]-9H-fluoren-4-yl]anthracene
CID 168784180
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
10-iodo-9-phenyl-4a,10-dihydroanthracene
CID 129174339
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
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-[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-(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
5-(10-dibenzofuran-1-yl-8a,9-dihydroanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 174288377
15-methyl-4-(10-naphthalen-2-yl-4a,10-dihydroanthracen-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,10,12(19),13(18),16-heptaene
CID 145280857
2-[10-(2-phenylphenyl)-8a,9-dihydroanthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 174292735

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline?
The IUPAC name of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline (CID 129282050) is N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline.
What is the SMILES notation for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline?
The canonical SMILES for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline is Cc1cccc(C2=C3C=CC=CC3C(c3cccc(N(C)c4cccc(-c5ccc6c(c5)CC6)c4)c3)c3ccccc32)c1.
What is the InChIKey of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline?
The InChIKey is WHEZQNWPSIHMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N/c1-28-10-7-12-33(24-28)41-37-16-3-5-18-39(37)42(40-19-6-4-17-38(40)41)34-13-9-15-36(27-34)43(2)35-14-8-11-30(26-35)32-23-21-29-20-22-31(29)25-32/h3-19,21,23-27,39,42H,20,22H2,1-2H3.
What are the key properties of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline?
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline has a molecular weight of 553.75 g/mol, XLogP of 10.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[10-(3-methylphenyl)-8a,9-dihydroanthracen-9-yl]aniline is sourced from PubChem (CID 129282050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).