3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene

C40H28 — CID 143808820

IUPAC3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene
SMILESC1=CC2C=C(c3ccc(-c4cccc(-c5ccc6ccc7ccccc7c6c5)c4)cc3)c3ccccc3C2C=C1
InChIInChI=1S/C40H28/c1-3-12-35-28(8-1)20-21-29-22-23-33(25-39(29)35)32-11-7-10-31(24-32)27-16-18-30(19-17-27)40-26-34-9-2-4-13-36(34)37-14-5-6-15-38(37)40/h1-26,34,36H
InChIKeyLEJYAAKLUDJZGV-UHFFFAOYSA-N
MW508.66 g/mol
LogP10.60
Rot. Bonds3

About 3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene

3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene (PubChem CID 143808820) has the molecular formula C40H28 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene.

Molecular Properties

Compound Name3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene
PubChem CID143808820
Molecular FormulaC40H28
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC Name3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene
SMILESC1=CC2C=C(c3ccc(-c4cccc(-c5ccc6ccc7ccccc7c6c5)c4)cc3)c3ccccc3C2C=C1
InChIInChI=1S/C40H28/c1-3-12-35-28(8-1)20-21-29-22-23-33(25-39(29)35)32-11-7-10-31(24-32)27-16-18-30(19-17-27)40-26-34-9-2-4-13-36(34)37-14-5-6-15-38(37)40/h1-26,34,36H
InChIKeyLEJYAAKLUDJZGV-UHFFFAOYSA-N
XLogP10.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 510.60
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

N-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3-phenylaniline
CID 170128367
1-[3-[3-[3-(4a,10a-dihydrophenanthren-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,3-dihydroisoquinoline
CID 144989760
2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 176735087
1-[4-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene
CID 10983707
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 137392481
3-(3-bromophenyl)phenanthrene
CID 58194169
1-[4-[4-(4a,10a-dihydrophenanthren-9-yl)-6-(1,2-dihydrophenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 130184272
2-(4-phenanthren-3-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 122416295
3-(4-bromophenyl)phenanthrene
CID 58038107
N-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)aniline
CID 170675784
2-(4a,10a-dihydrophenanthren-9-yl)-4-(4-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170009147

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene?
The IUPAC name of 3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene (CID 143808820) is 3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene.
What is the SMILES notation for 3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene?
The canonical SMILES for 3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene is C1=CC2C=C(c3ccc(-c4cccc(-c5ccc6ccc7ccccc7c6c5)c4)cc3)c3ccccc3C2C=C1.
What is the InChIKey of 3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene?
The InChIKey is LEJYAAKLUDJZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28/c1-3-12-35-28(8-1)20-21-29-22-23-33(25-39(29)35)32-11-7-10-31(24-32)27-16-18-30(19-17-27)40-26-34-9-2-4-13-36(34)37-14-5-6-15-38(37)40/h1-26,34,36H.
What are the key properties of 3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene?
3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene has a molecular weight of 508.66 g/mol, XLogP of 10.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4a,10a-dihydrophenanthren-9-yl)phenyl]phenyl]phenanthrene is sourced from PubChem (CID 143808820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).