15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene

C33H25N — CID 102339470

IUPAC15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene
SMILESc1ccc(CN2C3(c4ccccc4)c4ccccc4C2(c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C33H25N/c1-4-14-25(15-5-1)24-34-32(26-16-6-2-7-17-26)28-20-10-12-22-30(28)33(34,27-18-8-3-9-19-27)31-23-13-11-21-29(31)32/h1-23H,24H2
InChIKeyXSSLKUIPKGFPEP-UHFFFAOYSA-N
MW435.57 g/mol
LogP7.10
Rot. Bonds4

About 15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene

15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene (PubChem CID 102339470) has the molecular formula C33H25N and a molecular weight of 435.57 g/mol. Its IUPAC name is 15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene
PubChem CID102339470
Molecular FormulaC33H25N
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC Name15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene
SMILESc1ccc(CN2C3(c4ccccc4)c4ccccc4C2(c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C33H25N/c1-4-14-25(15-5-1)24-34-32(26-16-6-2-7-17-26)28-20-10-12-22-30(28)33(34,27-18-8-3-9-19-27)31-23-13-11-21-29(31)32/h1-23H,24H2
InChIKeyXSSLKUIPKGFPEP-UHFFFAOYSA-N
XLogP7.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene (CID 102339470) is 15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene is c1ccc(CN2C3(c4ccccc4)c4ccccc4C2(c2ccccc2)c2ccccc23)cc1.
What is the InChIKey of 15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene?
The InChIKey is XSSLKUIPKGFPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N/c1-4-14-25(15-5-1)24-34-32(26-16-6-2-7-17-26)28-20-10-12-22-30(28)33(34,27-18-8-3-9-19-27)31-23-13-11-21-29(31)32/h1-23H,24H2.
What are the key properties of 15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene?
15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene has a molecular weight of 435.57 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzyl-1,8-diphenyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 102339470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).