3,9-bis(3,5-diphenylphenyl)chrysene

C54H36 — CID 123616351

IUPAC3,9-bis(3,5-diphenylphenyl)chrysene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4ccc5c6cc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)ccc6ccc5c4c3)c2)cc1
InChIInChI=1S/C54H36/c1-5-13-37(14-6-1)45-29-46(38-15-7-2-8-16-38)32-49(31-45)43-23-21-41-25-28-52-51(53(41)35-43)27-26-42-22-24-44(36-54(42)52)50-33-47(39-17-9-3-10-18-39)30-48(34-50)40-19-11-4-12-20-40/h1-36H
InChIKeyXNDKDUSQAVVQGK-UHFFFAOYSA-N
MW684.88 g/mol
LogP15.15
Rot. Bonds6

About 3,9-bis(3,5-diphenylphenyl)chrysene

3,9-bis(3,5-diphenylphenyl)chrysene (PubChem CID 123616351) has the molecular formula C54H36 and a molecular weight of 684.88 g/mol. Its IUPAC name is 3,9-bis(3,5-diphenylphenyl)chrysene.

Molecular Properties

Compound Name3,9-bis(3,5-diphenylphenyl)chrysene
PubChem CID123616351
Molecular FormulaC54H36
Molecular Weight684.88 g/mol
Exact Mass684.28
IUPAC Name3,9-bis(3,5-diphenylphenyl)chrysene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4ccc5c6cc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)ccc6ccc5c4c3)c2)cc1
InChIInChI=1S/C54H36/c1-5-13-37(14-6-1)45-29-46(38-15-7-2-8-16-38)32-49(31-45)43-23-21-41-25-28-52-51(53(41)35-43)27-26-42-22-24-44(36-54(42)52)50-33-47(39-17-9-3-10-18-39)30-48(34-50)40-19-11-4-12-20-40/h1-36H
InChIKeyXNDKDUSQAVVQGK-UHFFFAOYSA-N
XLogP15.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 515.15
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
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 134958577
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
2-[3,5-di(triphenylen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150891
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
9,10-bis(3,5-diphenylphenyl)-2-phenylanthracene
CID 59342681
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(3,5-diphenylphenyl)chrysene?
The IUPAC name of 3,9-bis(3,5-diphenylphenyl)chrysene (CID 123616351) is 3,9-bis(3,5-diphenylphenyl)chrysene.
What is the SMILES notation for 3,9-bis(3,5-diphenylphenyl)chrysene?
The canonical SMILES for 3,9-bis(3,5-diphenylphenyl)chrysene is c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4ccc5c6cc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)ccc6ccc5c4c3)c2)cc1.
What is the InChIKey of 3,9-bis(3,5-diphenylphenyl)chrysene?
The InChIKey is XNDKDUSQAVVQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36/c1-5-13-37(14-6-1)45-29-46(38-15-7-2-8-16-38)32-49(31-45)43-23-21-41-25-28-52-51(53(41)35-43)27-26-42-22-24-44(36-54(42)52)50-33-47(39-17-9-3-10-18-39)30-48(34-50)40-19-11-4-12-20-40/h1-36H.
What are the key properties of 3,9-bis(3,5-diphenylphenyl)chrysene?
3,9-bis(3,5-diphenylphenyl)chrysene has a molecular weight of 684.88 g/mol, XLogP of 15.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(3,5-diphenylphenyl)chrysene is sourced from PubChem (CID 123616351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).