2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine

C49H35N3 — CID 146549212

IUPAC2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
SMILESCc1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6cccc(-c7ccccc7)c6c5c4)cc3)nc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C49H35N3/c1-32-16-20-36(21-17-32)45-31-46(52-49(51-45)39-22-18-33(2)19-23-39)37-26-24-34(25-27-37)40-28-29-44-43(30-40)47-41(35-10-5-3-6-11-35)14-9-15-42(47)48(50-44)38-12-7-4-8-13-38/h3-31H,1-2H3
InChIKeyIOOOSOWZMBOQKV-UHFFFAOYSA-N
MW665.84 g/mol
LogP12.80
Rot. Bonds6

About 2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine

2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine (PubChem CID 146549212) has the molecular formula C49H35N3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine.

Molecular Properties

Compound Name2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
PubChem CID146549212
Molecular FormulaC49H35N3
Molecular Weight665.84 g/mol
Exact Mass665.28
IUPAC Name2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine
SMILESCc1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6cccc(-c7ccccc7)c6c5c4)cc3)nc(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C49H35N3/c1-32-16-20-36(21-17-32)45-31-46(52-49(51-45)39-22-18-33(2)19-23-39)37-26-24-34(25-27-37)40-28-29-44-43(30-40)47-41(35-10-5-3-6-11-35)14-9-15-42(47)48(50-44)38-12-7-4-8-13-38/h3-31H,1-2H3
InChIKeyIOOOSOWZMBOQKV-UHFFFAOYSA-N
XLogP12.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-6,10-diphenylphenanthridine
CID 146548601
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenyl-6-(2-phenylphenyl)phenanthridine
CID 146548752
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylphenanthridine
CID 146548788
2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
CID 146548632
2-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146548633
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-pyridin-3-ylphenanthridine
CID 146549250
10-phenyl-6-[4-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]phenanthridine
CID 146548513
10-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenylphenanthridine;10-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenylphenanthridine
CID 161033409
3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-(3-phenylphenyl)phenanthridine
CID 146548907
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-(4-phenylphenyl)phenanthridine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-10-(4-phenylphenyl)phenanthridine;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-10-(4-phenylphenyl)phenanthridine
CID 158506980
3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
CID 146548653

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?
The IUPAC name of 2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine (CID 146549212) is 2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine.
What is the SMILES notation for 2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?
The canonical SMILES for 2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine is Cc1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6cccc(-c7ccccc7)c6c5c4)cc3)nc(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?
The InChIKey is IOOOSOWZMBOQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3/c1-32-16-20-36(21-17-32)45-31-46(52-49(51-45)39-22-18-33(2)19-23-39)37-26-24-34(25-27-37)40-28-29-44-43(30-40)47-41(35-10-5-3-6-11-35)14-9-15-42(47)48(50-44)38-12-7-4-8-13-38/h3-31H,1-2H3.
What are the key properties of 2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine?
2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine has a molecular weight of 665.84 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6,10-diphenylphenanthridine is sourced from PubChem (CID 146549212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).