16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C31H21N3 — CID 118458480

IUPAC16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESc1ccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4nc5ccccn5c43)cc2)cc1
InChIInChI=1S/C31H21N3/c1-2-10-22(11-3-1)25-12-4-5-13-26(25)23-17-19-24(20-18-23)34-28-15-7-6-14-27(28)30-31(34)33-21-9-8-16-29(33)32-30/h1-21H
InChIKeyLIMKUFPTQFKKBA-UHFFFAOYSA-N
MW435.53 g/mol
LogP7.77
Rot. Bonds3

About 16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 118458480) has the molecular formula C31H21N3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

Compound Name16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
PubChem CID118458480
Molecular FormulaC31H21N3
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESc1ccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4nc5ccccn5c43)cc2)cc1
InChIInChI=1S/C31H21N3/c1-2-10-22(11-3-1)25-12-4-5-13-26(25)23-17-19-24(20-18-23)34-28-15-7-6-14-27(28)30-31(34)33-21-9-8-16-29(33)32-30/h1-21H
InChIKeyLIMKUFPTQFKKBA-UHFFFAOYSA-N
XLogP7.77
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene with MolForge

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Related Compounds

16-[2-(3,5-dipyridin-3-ylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 118458438
16-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene;16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene;16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene;16-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 159133127
3,6-di(carbazol-9-yl)-9-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]carbazole
CID 121260661
9-[4-[2-[4-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041264
9-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 23527808
1-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]imidazo[1,2-a]pyridin-3-yl]-9-phenylcarbazole
CID 168835869
9-[4-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 122425258
4-(4-isoquinolin-1-ylphenyl)-16-phenyl-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 146907438
CID 159784905
CID 159784905
methane;9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]carbazole
CID 159626577
20-(9-phenylcarbazol-3-yl)-3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 159941213
9-[4-[4-phenyl-5-(2-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]carbazole
CID 59845028

Frequently Asked Questions

What is the IUPAC name of 16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The IUPAC name of 16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 118458480) is 16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.
What is the SMILES notation for 16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The canonical SMILES for 16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is c1ccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4nc5ccccn5c43)cc2)cc1.
What is the InChIKey of 16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The InChIKey is LIMKUFPTQFKKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3/c1-2-10-22(11-3-1)25-12-4-5-13-26(25)23-17-19-24(20-18-23)34-28-15-7-6-14-27(28)30-31(34)33-21-9-8-16-29(33)32-30/h1-21H.
What are the key properties of 16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 435.53 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(2-phenylphenyl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 118458480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).