N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine

C40H40N4 — CID 11180693

IUPACN-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine
SMILESc1ccc(CN(Cc2ccccc2)CC23CN4C(c5ccccc5)N(C2)C(c2ccccc2)N(C3)C4c2ccccc2)cc1
InChIInChI=1S/C40H40N4/c1-6-16-32(17-7-1)26-41(27-33-18-8-2-9-19-33)28-40-29-42-37(34-20-10-3-11-21-34)43(30-40)39(36-24-14-5-15-25-36)44(31-40)38(42)35-22-12-4-13-23-35/h1-25,37-39H,26-31H2
InChIKeyABQDJDFNSJIJMI-UHFFFAOYSA-N
MW576.79 g/mol
LogP7.72
Rot. Bonds9

About N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine

N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine (PubChem CID 11180693) has the molecular formula C40H40N4 and a molecular weight of 576.79 g/mol. Its IUPAC name is N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine
PubChem CID11180693
Molecular FormulaC40H40N4
Molecular Weight576.79 g/mol
Exact Mass576.33
IUPAC NameN-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine
SMILESc1ccc(CN(Cc2ccccc2)CC23CN4C(c5ccccc5)N(C2)C(c2ccccc2)N(C3)C4c2ccccc2)cc1
InChIInChI=1S/C40H40N4/c1-6-16-32(17-7-1)26-41(27-33-18-8-2-9-19-33)28-40-29-42-37(34-20-10-3-11-21-34)43(30-40)39(36-24-14-5-15-25-36)44(31-40)38(42)35-22-12-4-13-23-35/h1-25,37-39H,26-31H2
InChIKeyABQDJDFNSJIJMI-UHFFFAOYSA-N
XLogP7.72
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine?
The IUPAC name of N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine (CID 11180693) is N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine.
What is the SMILES notation for N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine?
The canonical SMILES for N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine is c1ccc(CN(Cc2ccccc2)CC23CN4C(c5ccccc5)N(C2)C(c2ccccc2)N(C3)C4c2ccccc2)cc1.
What is the InChIKey of N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine?
The InChIKey is ABQDJDFNSJIJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4/c1-6-16-32(17-7-1)26-41(27-33-18-8-2-9-19-33)28-40-29-42-37(34-20-10-3-11-21-34)43(30-40)39(36-24-14-5-15-25-36)44(31-40)38(42)35-22-12-4-13-23-35/h1-25,37-39H,26-31H2.
What are the key properties of N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine?
N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine has a molecular weight of 576.79 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenyl-N-[(2,4,9-triphenyl-1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methyl]methanamine is sourced from PubChem (CID 11180693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).