3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene

C47H34 — CID 144670797

IUPAC3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene
SMILESCCc1c(-c2cccc(-c3ccccc3)c2C)ccc2ccc3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3c12
InChIInChI=1S/C47H34/c1-3-38-42(40-15-9-14-39(30(40)2)31-10-5-4-6-11-31)27-24-35-19-16-34-18-21-37(29-46(34)47(35)38)36-20-17-33-23-25-43-41-13-8-7-12-32(41)22-26-44(43)45(33)28-36/h4-29H,3H2,1-2H3
InChIKeyPBAKDZSBQKGFAS-UHFFFAOYSA-N
MW598.79 g/mol
LogP13.32
Rot. Bonds4

About 3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene

3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene (PubChem CID 144670797) has the molecular formula C47H34 and a molecular weight of 598.79 g/mol. Its IUPAC name is 3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene.

Molecular Properties

Compound Name3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene
PubChem CID144670797
Molecular FormulaC47H34
Molecular Weight598.79 g/mol
Exact Mass598.27
IUPAC Name3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene
SMILESCCc1c(-c2cccc(-c3ccccc3)c2C)ccc2ccc3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3c12
InChIInChI=1S/C47H34/c1-3-38-42(40-15-9-14-39(30(40)2)31-10-5-4-6-11-31)27-24-35-19-16-34-18-21-37(29-46(34)47(35)38)36-20-17-33-23-25-43-41-13-8-7-12-32(41)22-26-44(43)45(33)28-36/h4-29H,3H2,1-2H3
InChIKeyPBAKDZSBQKGFAS-UHFFFAOYSA-N
XLogP13.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-chrysen-3-yl-9-phenylchrysene
CID 140818401
1-picen-2-ylpicene
CID 173311295
N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenanthren-1-ylphenyl)-4-phenylaniline
CID 164831815
4-chrysen-3-yl-N-(4-naphthalen-1-ylphenyl)-N-phenylnaphthalen-1-amine
CID 170141734
N-[2-(4-chrysen-3-yl-2-phenylphenyl)phenyl]-N-phenylphenanthren-3-amine
CID 170141651
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
CID 170141031
4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170140942
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 170141194
4-ethyl-6-naphthalen-1-yl-1-phenylnaphthalene
CID 161426162
3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
5-phenanthren-1-yl-2-phenyl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167236645

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene?
The IUPAC name of 3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene (CID 144670797) is 3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene.
What is the SMILES notation for 3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene?
The canonical SMILES for 3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene is CCc1c(-c2cccc(-c3ccccc3)c2C)ccc2ccc3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3c12.
What is the InChIKey of 3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene?
The InChIKey is PBAKDZSBQKGFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34/c1-3-38-42(40-15-9-14-39(30(40)2)31-10-5-4-6-11-31)27-24-35-19-16-34-18-21-37(29-46(34)47(35)38)36-20-17-33-23-25-43-41-13-8-7-12-32(41)22-26-44(43)45(33)28-36/h4-29H,3H2,1-2H3.
What are the key properties of 3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene?
3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene has a molecular weight of 598.79 g/mol, XLogP of 13.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-6-(2-methyl-3-phenylphenyl)phenanthren-3-yl]chrysene is sourced from PubChem (CID 144670797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).