7-(6-phenylpyren-2-yl)benzo[a]anthracene

C40H24 — CID 177078612

IUPAC7-(6-phenylpyren-2-yl)benzo[a]anthracene
SMILESc1ccc(-c2ccc3ccc4cc(-c5c6ccccc6cc6c5ccc5ccccc56)cc5ccc2c3c45)cc1
InChIInChI=1S/C40H24/c1-2-8-25(9-3-1)33-19-17-27-14-15-29-22-31(23-30-18-21-35(33)40(27)38(29)30)39-34-13-7-5-11-28(34)24-37-32-12-6-4-10-26(32)16-20-36(37)39/h1-24H
InChIKeyWVQLMMIYKOXMRY-UHFFFAOYSA-N
MW504.63 g/mol
LogP11.38
Rot. Bonds2

About 7-(6-phenylpyren-2-yl)benzo[a]anthracene

7-(6-phenylpyren-2-yl)benzo[a]anthracene (PubChem CID 177078612) has the molecular formula C40H24 and a molecular weight of 504.63 g/mol. Its IUPAC name is 7-(6-phenylpyren-2-yl)benzo[a]anthracene.

Molecular Properties

Compound Name7-(6-phenylpyren-2-yl)benzo[a]anthracene
PubChem CID177078612
Molecular FormulaC40H24
Molecular Weight504.63 g/mol
Exact Mass504.19
IUPAC Name7-(6-phenylpyren-2-yl)benzo[a]anthracene
SMILESc1ccc(-c2ccc3ccc4cc(-c5c6ccccc6cc6c5ccc5ccccc56)cc5ccc2c3c45)cc1
InChIInChI=1S/C40H24/c1-2-8-25(9-3-1)33-19-17-27-14-15-29-22-31(23-30-18-21-35(33)40(27)38(29)30)39-34-13-7-5-11-28(34)24-37-32-12-6-4-10-26(32)16-20-36(37)39/h1-24H
InChIKeyWVQLMMIYKOXMRY-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7-(6-phenylpyren-2-yl)benzo[a]anthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-phenyl-7-pyren-1-ylbenzo[a]anthracene
CID 177078596
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167413015
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene
CID 59575215
9,10-dinaphthalen-2-yl-2-phenylanthracene;ethane;3-phenylfluoranthene;9-phenylphenanthrene;1-phenylpyrene;2-phenyltriphenylene;pentakis(yttrium)
CID 159158048
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
9-(6,7-diphenylnaphthalen-2-yl)-10-phenanthren-2-ylanthracene
CID 91535853
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874

Frequently Asked Questions

What is the IUPAC name of 7-(6-phenylpyren-2-yl)benzo[a]anthracene?
The IUPAC name of 7-(6-phenylpyren-2-yl)benzo[a]anthracene (CID 177078612) is 7-(6-phenylpyren-2-yl)benzo[a]anthracene.
What is the SMILES notation for 7-(6-phenylpyren-2-yl)benzo[a]anthracene?
The canonical SMILES for 7-(6-phenylpyren-2-yl)benzo[a]anthracene is c1ccc(-c2ccc3ccc4cc(-c5c6ccccc6cc6c5ccc5ccccc56)cc5ccc2c3c45)cc1.
What is the InChIKey of 7-(6-phenylpyren-2-yl)benzo[a]anthracene?
The InChIKey is WVQLMMIYKOXMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24/c1-2-8-25(9-3-1)33-19-17-27-14-15-29-22-31(23-30-18-21-35(33)40(27)38(29)30)39-34-13-7-5-11-28(34)24-37-32-12-6-4-10-26(32)16-20-36(37)39/h1-24H.
What are the key properties of 7-(6-phenylpyren-2-yl)benzo[a]anthracene?
7-(6-phenylpyren-2-yl)benzo[a]anthracene has a molecular weight of 504.63 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-phenylpyren-2-yl)benzo[a]anthracene is sourced from PubChem (CID 177078612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).