5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene

C26H25N3 — CID 53327263

IUPAC5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESc1ccc(-c2ccc(CN3CCN4c5cccc6[nH]cc(c56)CC4C3)cc2)cc1
InChIInChI=1S/C26H25N3/c1-2-5-20(6-3-1)21-11-9-19(10-12-21)17-28-13-14-29-23(18-28)15-22-16-27-24-7-4-8-25(29)26(22)24/h1-12,16,23,27H,13-15,17-18H2
InChIKeyLBALZQQRFZMPJO-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.08
Rot. Bonds3

About 5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene

5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (PubChem CID 53327263) has the molecular formula C26H25N3 and a molecular weight of 379.51 g/mol. Its IUPAC name is 5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene.

Molecular Properties

Compound Name5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
PubChem CID53327263
Molecular FormulaC26H25N3
Molecular Weight379.51 g/mol
Exact Mass379.20
IUPAC Name5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESc1ccc(-c2ccc(CN3CCN4c5cccc6[nH]cc(c56)CC4C3)cc2)cc1
InChIInChI=1S/C26H25N3/c1-2-5-20(6-3-1)21-11-9-19(10-12-21)17-28-13-14-29-23(18-28)15-22-16-27-24-7-4-8-25(29)26(22)24/h1-12,16,23,27H,13-15,17-18H2
InChIKeyLBALZQQRFZMPJO-UHFFFAOYSA-N
XLogP5.08
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The IUPAC name of 5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (CID 53327263) is 5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene.
What is the SMILES notation for 5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The canonical SMILES for 5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is c1ccc(-c2ccc(CN3CCN4c5cccc6[nH]cc(c56)CC4C3)cc2)cc1.
What is the InChIKey of 5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The InChIKey is LBALZQQRFZMPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3/c1-2-5-20(6-3-1)21-11-9-19(10-12-21)17-28-13-14-29-23(18-28)15-22-16-27-24-7-4-8-25(29)26(22)24/h1-12,16,23,27H,13-15,17-18H2.
What are the key properties of 5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene has a molecular weight of 379.51 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenylphenyl)methyl]-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is sourced from PubChem (CID 53327263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).