N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline

C51H55N — CID 170129620

IUPACN-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline
SMILESCC1CC2CC(C1)CC(C)(c1ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc1)C2
InChIInChI=1S/C51H55N/c1-35-24-36-26-37(25-35)31-50(2,30-36)45-14-20-48(21-15-45)52(49-22-16-46(17-23-49)51-32-38-27-39(33-51)29-40(28-38)34-51)47-18-12-44(13-19-47)43-10-8-42(9-11-43)41-6-4-3-5-7-41/h3-23,35-40H,24-34H2,1-2H3
InChIKeyLHVHFYOJAHMPHD-UHFFFAOYSA-N
MW682.01 g/mol
LogP14.06
Rot. Bonds7

About N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline

N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline (PubChem CID 170129620) has the molecular formula C51H55N and a molecular weight of 682.01 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline
PubChem CID170129620
Molecular FormulaC51H55N
Molecular Weight682.01 g/mol
Exact Mass681.43
IUPAC NameN-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline
SMILESCC1CC2CC(C1)CC(C)(c1ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc1)C2
InChIInChI=1S/C51H55N/c1-35-24-36-26-37(25-35)31-50(2,30-36)45-14-20-48(21-15-45)52(49-22-16-46(17-23-49)51-32-38-27-39(33-51)29-40(28-38)34-51)47-18-12-44(13-19-47)43-10-8-42(9-11-43)41-6-4-3-5-7-41/h3-23,35-40H,24-34H2,1-2H3
InChIKeyLHVHFYOJAHMPHD-UHFFFAOYSA-N
XLogP14.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.01
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-phenyl-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]phenyl]aniline
CID 155421805
N-[4-[6-[4-(1-adamantyl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139352768
3-N-dibenzofuran-3-yl-1-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155421758
2-N-[4-(1-adamantyl)phenyl]-9,9-dimethyl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 164768061
N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 164768070
N-[4-[7-(1-adamantyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145346070
3-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-[4-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]aniline
CID 155421593
3,7-dimethyl-3-(4-methylphenyl)bicyclo[3.3.1]nonane
CID 142150473
N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]phenyl]-N-(3,4-diphenylphenyl)-9,9-dimethylfluoren-2-amine
CID 130203842
9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine
CID 164843683
2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine
CID 59861526
N-[4-(1-adamantyl)phenyl]-4-(9,9-dimethylfluoren-2-yl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028657

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline (CID 170129620) is N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline is CC1CC2CC(C1)CC(C)(c1ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc1)C2.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline?
The InChIKey is LHVHFYOJAHMPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N/c1-35-24-36-26-37(25-35)31-50(2,30-36)45-14-20-48(21-15-45)52(49-22-16-46(17-23-49)51-32-38-27-39(33-51)29-40(28-38)34-51)47-18-12-44(13-19-47)43-10-8-42(9-11-43)41-6-4-3-5-7-41/h3-23,35-40H,24-34H2,1-2H3.
What are the key properties of N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline?
N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline has a molecular weight of 682.01 g/mol, XLogP of 14.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-4-(4-phenylphenyl)aniline is sourced from PubChem (CID 170129620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).