3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline

C50H33N3 — CID 166868436

IUPAC3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline
SMILESNc1cccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc(-c5ccccc5)c5c(c4-c4ccccc4)-c4cccc6cccc-5c46)cc3)n2)c1
InChIInChI=1S/C50H33N3/c51-39-22-10-21-38(29-39)45-31-44(34-15-6-2-7-16-34)52-50(53-45)37-27-25-33(26-28-37)42-30-43(32-13-4-1-5-14-32)48-40-23-11-19-35-20-12-24-41(46(35)40)49(48)47(42)36-17-8-3-9-18-36/h1-31H,51H2
InChIKeyVBAFSLPARWHWRF-UHFFFAOYSA-N
MW675.84 g/mol
LogP12.86
Rot. Bonds6

About 3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline

3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline (PubChem CID 166868436) has the molecular formula C50H33N3 and a molecular weight of 675.84 g/mol. Its IUPAC name is 3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline.

Molecular Properties

Compound Name3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline
PubChem CID166868436
Molecular FormulaC50H33N3
Molecular Weight675.84 g/mol
Exact Mass675.27
IUPAC Name3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline
SMILESNc1cccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc(-c5ccccc5)c5c(c4-c4ccccc4)-c4cccc6cccc-5c46)cc3)n2)c1
InChIInChI=1S/C50H33N3/c51-39-22-10-21-38(29-39)45-31-44(34-15-6-2-7-16-34)52-50(53-45)37-27-25-33(26-28-37)42-30-43(32-13-4-1-5-14-32)48-40-23-11-19-35-20-12-24-41(46(35)40)49(48)47(42)36-17-8-3-9-18-36/h1-31H,51H2
InChIKeyVBAFSLPARWHWRF-UHFFFAOYSA-N
XLogP12.86
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-4,6-diphenylpyrimidine
CID 118314536
4-[3-[4-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline
CID 166868488
7,10-diphenyl-8-(4-phenylphenyl)fluoranthene
CID 59844130
2-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine;2-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 160870715
5-(7,10-diphenylfluoranthen-8-yl)naphthalen-1-amine
CID 166868480
4-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]benzonitrile
CID 166868316
4-[4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-6-phenylpyrimidin-2-yl]phenyl]isoquinoline
CID 130264175
8-phenyl-7,10-bis[3-(3-phenylphenyl)phenyl]fluoranthene
CID 123560042
2',7'-bis(7,10-diphenylfluoranthen-8-yl)-9,9'-spirobi[fluorene]
CID 86040255
4-[4-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 118314559
4,6-diphenyl-2-[3-[2-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]pyrimidine
CID 122647988
4-[3-(7,10-diphenylfluoranthen-8-yl)-5-pyridin-4-ylphenyl]pyridine
CID 118028340

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline?
The IUPAC name of 3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline (CID 166868436) is 3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline.
What is the SMILES notation for 3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline?
The canonical SMILES for 3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline is Nc1cccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc(-c5ccccc5)c5c(c4-c4ccccc4)-c4cccc6cccc-5c46)cc3)n2)c1.
What is the InChIKey of 3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline?
The InChIKey is VBAFSLPARWHWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3/c51-39-22-10-21-38(29-39)45-31-44(34-15-6-2-7-16-34)52-50(53-45)37-27-25-33(26-28-37)42-30-43(32-13-4-1-5-14-32)48-40-23-11-19-35-20-12-24-41(46(35)40)49(48)47(42)36-17-8-3-9-18-36/h1-31H,51H2.
What are the key properties of 3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline?
3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline has a molecular weight of 675.84 g/mol, XLogP of 12.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-6-phenylpyrimidin-4-yl]aniline is sourced from PubChem (CID 166868436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).