11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine

C47H30N6 — CID 165382780

IUPAC11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5nc(-c6ccccc6)c6ccc7nn(-c8ccccc8)nc7c6c45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H30N6/c1-5-14-32(15-6-1)41-30-42(50-47(49-41)35-18-9-3-10-19-35)33-26-24-31(25-27-33)37-22-13-23-39-43(37)44-38(45(48-39)34-16-7-2-8-17-34)28-29-40-46(44)52-53(51-40)36-20-11-4-12-21-36/h1-30H
InChIKeyFMALBDDMCNYWGH-UHFFFAOYSA-N
MW678.80 g/mol
LogP11.25
Rot. Bonds6

About 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine

11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine (PubChem CID 165382780) has the molecular formula C47H30N6 and a molecular weight of 678.80 g/mol. Its IUPAC name is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine.

Molecular Properties

Compound Name11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine
PubChem CID165382780
Molecular FormulaC47H30N6
Molecular Weight678.80 g/mol
Exact Mass678.25
IUPAC Name11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5nc(-c6ccccc6)c6ccc7nn(-c8ccccc8)nc7c6c45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H30N6/c1-5-14-32(15-6-1)41-30-42(50-47(49-41)35-18-9-3-10-19-35)33-26-24-31(25-27-33)37-22-13-23-39-43(37)44-38(45(48-39)34-16-7-2-8-17-34)28-29-40-46(44)52-53(51-40)36-20-11-4-12-21-36/h1-30H
InChIKeyFMALBDDMCNYWGH-UHFFFAOYSA-N
XLogP11.25
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyltriazolo[4,5-k]phenanthridine
CID 165382977
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
3,14-diphenyl-5-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 164723872
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylphenanthridine
CID 146548788
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine
CID 165383012
3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
CID 146548653
10-phenyl-6-[4-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]phenanthridine
CID 146548513
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,4,6-triphenyltriazolo[4,5-k]phenanthridine
CID 165383389
3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-(3-phenylphenyl)phenanthridine
CID 146548907
2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549212
15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 166584557
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine
CID 146548752

Frequently Asked Questions

What is the IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine?
The IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine (CID 165382780) is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine.
What is the SMILES notation for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine?
The canonical SMILES for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine is c1ccc(-c2cc(-c3ccc(-c4cccc5nc(-c6ccccc6)c6ccc7nn(-c8ccccc8)nc7c6c45)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine?
The InChIKey is FMALBDDMCNYWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N6/c1-5-14-32(15-6-1)41-30-42(50-47(49-41)35-18-9-3-10-19-35)33-26-24-31(25-27-33)37-22-13-23-39-43(37)44-38(45(48-39)34-16-7-2-8-17-34)28-29-40-46(44)52-53(51-40)36-20-11-4-12-21-36/h1-30H.
What are the key properties of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine?
11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine has a molecular weight of 678.80 g/mol, XLogP of 11.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenyltriazolo[4,5-k]phenanthridine is sourced from PubChem (CID 165382780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).