9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

C29H30N2 — CID 15149421

IUPAC9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESc1ccc(CCCCN2C3CCC2c2c(n(-c4ccccc4)c4ccccc24)C3)cc1
InChIInChI=1S/C29H30N2/c1-3-11-22(12-4-1)13-9-10-20-30-24-18-19-27(30)29-25-16-7-8-17-26(25)31(28(29)21-24)23-14-5-2-6-15-23/h1-8,11-12,14-17,24,27H,9-10,13,18-21H2
InChIKeyZIKSLIAMFOSMMG-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.72
Rot. Bonds6

About 9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (PubChem CID 15149421) has the molecular formula C29H30N2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
PubChem CID15149421
Molecular FormulaC29H30N2
Molecular Weight406.57 g/mol
Exact Mass406.24
IUPAC Name9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESc1ccc(CCCCN2C3CCC2c2c(n(-c4ccccc4)c4ccccc24)C3)cc1
InChIInChI=1S/C29H30N2/c1-3-11-22(12-4-1)13-9-10-20-30-24-18-19-27(30)29-25-16-7-8-17-26(25)31(28(29)21-24)23-14-5-2-6-15-23/h1-8,11-12,14-17,24,27H,9-10,13,18-21H2
InChIKeyZIKSLIAMFOSMMG-UHFFFAOYSA-N
XLogP6.72
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The IUPAC name of 9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (CID 15149421) is 9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for 9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The canonical SMILES for 9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is c1ccc(CCCCN2C3CCC2c2c(n(-c4ccccc4)c4ccccc24)C3)cc1.
What is the InChIKey of 9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The InChIKey is ZIKSLIAMFOSMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2/c1-3-11-22(12-4-1)13-9-10-20-30-24-18-19-27(30)29-25-16-7-8-17-26(25)31(28(29)21-24)23-14-5-2-6-15-23/h1-8,11-12,14-17,24,27H,9-10,13,18-21H2.
What are the key properties of 9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene has a molecular weight of 406.57 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-15-(4-phenylbutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 15149421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).