N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline

C46H53N — CID 174254574

IUPACN-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline
SMILESc1ccc(C2(c3ccc(N(c4ccc(C5CCCCC5)cc4)c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc3)CCCCC2)cc1
InChIInChI=1S/C46H53N/c1-4-10-37(11-5-1)38-14-20-42(21-15-38)47(43-22-16-39(17-23-43)45-31-34-28-35(32-45)30-36(29-34)33-45)44-24-18-41(19-25-44)46(26-8-3-9-27-46)40-12-6-2-7-13-40/h2,6-7,12-25,34-37H,1,3-5,8-11,26-33H2
InChIKeyXBGWSAHABSZFDR-UHFFFAOYSA-N
MW619.94 g/mol
LogP12.92
Rot. Bonds7

About N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline

N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline (PubChem CID 174254574) has the molecular formula C46H53N and a molecular weight of 619.94 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline
PubChem CID174254574
Molecular FormulaC46H53N
Molecular Weight619.94 g/mol
Exact Mass619.42
IUPAC NameN-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline
SMILESc1ccc(C2(c3ccc(N(c4ccc(C5CCCCC5)cc4)c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc3)CCCCC2)cc1
InChIInChI=1S/C46H53N/c1-4-10-37(11-5-1)38-14-20-42(21-15-38)47(43-22-16-39(17-23-43)45-31-34-28-35(32-45)30-36(29-34)33-45)44-24-18-41(19-25-44)46(26-8-3-9-27-46)40-12-6-2-7-13-40/h2,6-7,12-25,34-37H,1,3-5,8-11,26-33H2
InChIKeyXBGWSAHABSZFDR-UHFFFAOYSA-N
XLogP12.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.94
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline (CID 174254574) is N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline is c1ccc(C2(c3ccc(N(c4ccc(C5CCCCC5)cc4)c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc3)CCCCC2)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline?
The InChIKey is XBGWSAHABSZFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N/c1-4-10-37(11-5-1)38-14-20-42(21-15-38)47(43-22-16-39(17-23-43)45-31-34-28-35(32-45)30-36(29-34)33-45)44-24-18-41(19-25-44)46(26-8-3-9-27-46)40-12-6-2-7-13-40/h2,6-7,12-25,34-37H,1,3-5,8-11,26-33H2.
What are the key properties of N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline?
N-[4-(1-adamantyl)phenyl]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline has a molecular weight of 619.94 g/mol, XLogP of 12.92, 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]-4-cyclohexyl-N-[4-(1-phenylcyclohexyl)phenyl]aniline is sourced from PubChem (CID 174254574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).