N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

C42H45N — CID 121422366

IUPACN-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESC=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc6c(c5)CC6)cc2)(C4)C3)cc1
InChIInChI=1S/C42H45N/c1-3-5-6-31-9-18-38(19-10-31)43(40-20-13-34-11-12-35(34)24-40)39-21-16-37(17-22-39)42-27-32-23-33(28-42)26-41(25-32,29-42)36-14-7-30(4-2)8-15-36/h4,7-10,13-22,24,32-33H,2-3,5-6,11-12,23,25-29H2,1H3
InChIKeyXGZBTZHDFMTFTF-UHFFFAOYSA-N
MW563.83 g/mol
LogP11.03
Rot. Bonds9

About N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (PubChem CID 121422366) has the molecular formula C42H45N and a molecular weight of 563.83 g/mol. Its IUPAC name is N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.

Molecular Properties

Compound NameN-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
PubChem CID121422366
Molecular FormulaC42H45N
Molecular Weight563.83 g/mol
Exact Mass563.36
IUPAC NameN-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESC=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc6c(c5)CC6)cc2)(C4)C3)cc1
InChIInChI=1S/C42H45N/c1-3-5-6-31-9-18-38(19-10-31)43(40-20-13-34-11-12-35(34)24-40)39-21-16-37(17-22-39)42-27-32-23-33(28-42)26-41(25-32,29-42)36-14-7-30(4-2)8-15-36/h4,7-10,13-22,24,32-33H,2-3,5-6,11-12,23,25-29H2,1H3
InChIKeyXGZBTZHDFMTFTF-UHFFFAOYSA-N
XLogP11.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.83
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine
CID 121422303
2-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-N-(4-butylphenyl)-7-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dimethyl-2-N-(4-methylphenyl)fluorene-2,7-diamine;2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dimethyl-7-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine;2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dimethyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 159329228
4-N-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]-4-N-(4-methylphenyl)-1-N,1-N-diphenylbenzene-1,4-diamine;4-N-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 160704392
N-(3,5-dihexylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-3,5-dihexylaniline
CID 121422358
8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine
CID 121422301
4-N-(4-butylphenyl)-4-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-1-N-(4-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 121422256
4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline
CID 121422368
N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine
CID 121422308
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine
CID 138690422
N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-3,5-dimethyl-N-(4-methylphenyl)aniline;N-[4-[4-(4-butyl-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]anilino)phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine
CID 158076196
N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzothiophen-4-amine
CID 121422237
4-butyl-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]aniline;N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-6,9,9-trimethylfluoren-3-amine;N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-9,9-dihexyl-N-(4-hexylphenyl)-7-methylfluoren-2-amine
CID 158645814

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The IUPAC name of N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (CID 121422366) is N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.
What is the SMILES notation for N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The canonical SMILES for N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc6c(c5)CC6)cc2)(C4)C3)cc1.
What is the InChIKey of N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The InChIKey is XGZBTZHDFMTFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N/c1-3-5-6-31-9-18-38(19-10-31)43(40-20-13-34-11-12-35(34)24-40)39-21-16-37(17-22-39)42-27-32-23-33(28-42)26-41(25-32,29-42)36-14-7-30(4-2)8-15-36/h4,7-10,13-22,24,32-33H,2-3,5-6,11-12,23,25-29H2,1H3.
What are the key properties of N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine has a molecular weight of 563.83 g/mol, XLogP of 11.03, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is sourced from PubChem (CID 121422366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).