8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine

C81H49N11O2 — CID 167542980

IUPAC8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4nc(-c4ccccc4)c4ccc6nonc6c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4nc(-c4ccccc4)c4ccc6nonc6c45)cc3)n2)cc1
InChIInChI=1S/C41H25N5O.C40H24N6O/c1-4-11-27(12-5-1)35-25-36(43-41(42-35)30-15-8-3-9-16-30)28-21-19-26(20-22-28)31-17-10-18-32-37-33(23-24-34-40(37)46-47-45-34)38(44-39(31)32)29-13-6-2-7-14-29;1-4-11-26(12-5-1)35-32-23-24-33-37(46-47-45-33)34(32)31-18-10-17-30(36(31)41-35)25-19-21-29(22-20-25)40-43-38(27-13-6-2-7-14-27)42-39(44-40)28-15-8-3-9-16-28/h1-25H;1-24H
InChIKeyBKXHSNVYVVAHMO-UHFFFAOYSA-N
MW1208.36 g/mol
LogP19.49
Rot. Bonds10

About 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine

8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine (PubChem CID 167542980) has the molecular formula C81H49N11O2 and a molecular weight of 1208.36 g/mol. Its IUPAC name is 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine.

Molecular Properties

Compound Name8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
PubChem CID167542980
Molecular FormulaC81H49N11O2
Molecular Weight1208.36 g/mol
Exact Mass1207.41
IUPAC Name8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4nc(-c4ccccc4)c4ccc6nonc6c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4nc(-c4ccccc4)c4ccc6nonc6c45)cc3)n2)cc1
InChIInChI=1S/C41H25N5O.C40H24N6O/c1-4-11-27(12-5-1)35-25-36(43-41(42-35)30-15-8-3-9-16-30)28-21-19-26(20-22-28)31-17-10-18-32-37-33(23-24-34-40(37)46-47-45-34)38(44-39(31)32)29-13-6-2-7-14-29;1-4-11-26(12-5-1)35-32-23-24-33-37(46-47-45-33)34(32)31-18-10-17-30(36(31)41-35)25-19-21-29(22-20-25)40-43-38(27-13-6-2-7-14-27)42-39(44-40)28-15-8-3-9-16-28/h1-25H;1-24H
InChIKeyBKXHSNVYVVAHMO-UHFFFAOYSA-N
XLogP19.49
TPSA168.07 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.36
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine with MolForge

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Related Compounds

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
CID 165382875
6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine
CID 165382813
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6,10-diphenylphenanthridine
CID 146548291
4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549107
4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine;6,10-diphenyl-4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthridine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6,10-diphenylphenanthridine
CID 159557083
4-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6,10-diphenylphenanthridine;4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridinyl]phenyl]-6,10-diphenylphenanthridine
CID 160572866
6,10-diphenyl-4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenanthridine
CID 146548667
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
4-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549222
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylphenanthridine
CID 146548788
4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine
CID 148540354
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
CID 165383408

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?
The IUPAC name of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine (CID 167542980) is 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine.
What is the SMILES notation for 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?
The canonical SMILES for 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine is c1ccc(-c2cc(-c3ccc(-c4cccc5c4nc(-c4ccccc4)c4ccc6nonc6c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4nc(-c4ccccc4)c4ccc6nonc6c45)cc3)n2)cc1.
What is the InChIKey of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?
The InChIKey is BKXHSNVYVVAHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5O.C40H24N6O/c1-4-11-27(12-5-1)35-25-36(43-41(42-35)30-15-8-3-9-16-30)28-21-19-26(20-22-28)31-17-10-18-32-37-33(23-24-34-40(37)46-47-45-34)38(44-39(31)32)29-13-6-2-7-14-29;1-4-11-26(12-5-1)35-32-23-24-33-37(46-47-45-33)34(32)31-18-10-17-30(36(31)41-35)25-19-21-29(22-20-25)40-43-38(27-13-6-2-7-14-27)42-39(44-40)28-15-8-3-9-16-28/h1-25H;1-24H.
What are the key properties of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine has a molecular weight of 1208.36 g/mol, XLogP of 19.49, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 167542980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).