15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

C48H31N5 — CID 154621785

IUPAC15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6ccccc6c6c5ccn5cc(-c7ccccc7)nc65)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C48H31N5/c1-4-13-32(14-5-1)33-23-25-35(26-24-33)42-30-43(51-47(50-42)36-17-8-3-9-18-36)37-19-12-20-38(29-37)46-40-27-28-53-31-44(34-15-6-2-7-16-34)52-48(53)45(40)39-21-10-11-22-41(39)49-46/h1-31H
InChIKeyZUIVVVYLSLDQHN-UHFFFAOYSA-N
MW677.81 g/mol
LogP11.83
Rot. Bonds6

About 15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (PubChem CID 154621785) has the molecular formula C48H31N5 and a molecular weight of 677.81 g/mol. Its IUPAC name is 15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

Molecular Properties

Compound Name15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
PubChem CID154621785
Molecular FormulaC48H31N5
Molecular Weight677.81 g/mol
Exact Mass677.26
IUPAC Name15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6ccccc6c6c5ccn5cc(-c7ccccc7)nc65)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C48H31N5/c1-4-13-32(14-5-1)33-23-25-35(26-24-33)42-30-43(51-47(50-42)36-17-8-3-9-18-36)37-19-12-20-38(29-37)46-40-27-28-53-31-44(34-15-6-2-7-16-34)52-48(53)45(40)39-21-10-11-22-41(39)49-46/h1-31H
InChIKeyZUIVVVYLSLDQHN-UHFFFAOYSA-N
XLogP11.83
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene with MolForge

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Related Compounds

9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 154621767
15-phenyl-9-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 154621636
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,15-diphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1,3,5,7,9,11,14,16-octaene
CID 154621778
9-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 154621697
5,9,15-triphenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene
CID 149327243
14-bromo-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
CID 159830716
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
5-(2,6-diphenylpyrimidin-4-yl)-9,15-diphenyl-14-(3-phenylphenyl)-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,14,16-octaene
CID 154621787
22-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 158897043
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?
The IUPAC name of 15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (CID 154621785) is 15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.
What is the SMILES notation for 15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?
The canonical SMILES for 15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5nc6ccccc6c6c5ccn5cc(-c7ccccc7)nc65)c4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?
The InChIKey is ZUIVVVYLSLDQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N5/c1-4-13-32(14-5-1)33-23-25-35(26-24-33)42-30-43(51-47(50-42)36-17-8-3-9-18-36)37-19-12-20-38(29-37)46-40-27-28-53-31-44(34-15-6-2-7-16-34)52-48(53)45(40)39-21-10-11-22-41(39)49-46/h1-31H.
What are the key properties of 15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?
15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene has a molecular weight of 677.81 g/mol, XLogP of 11.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is sourced from PubChem (CID 154621785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).