5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C47H32O — CID 88556830

IUPAC5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2CCc2ccc(-c3ccc4c(ccc5ccccc54)c3)cc21
InChIInChI=1S/C47H32O/c48-47-45-29-37(36-23-24-44-39(25-36)22-19-33-13-7-8-14-43(33)44)20-17-34(45)15-16-35-18-21-38(30-46(35)47)42-27-40(31-9-3-1-4-10-31)26-41(28-42)32-11-5-2-6-12-32/h1-14,17-30H,15-16H2
InChIKeyJHSUIWJLJITKLH-UHFFFAOYSA-N
MW612.77 g/mol
LogP11.99
Rot. Bonds4

About 5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 88556830) has the molecular formula C47H32O and a molecular weight of 612.77 g/mol. Its IUPAC name is 5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID88556830
Molecular FormulaC47H32O
Molecular Weight612.77 g/mol
Exact Mass612.25
IUPAC Name5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2CCc2ccc(-c3ccc4c(ccc5ccccc54)c3)cc21
InChIInChI=1S/C47H32O/c48-47-45-29-37(36-23-24-44-39(25-36)22-19-33-13-7-8-14-43(33)44)20-17-34(45)15-16-35-18-21-38(30-46(35)47)42-27-40(31-9-3-1-4-10-31)26-41(28-42)32-11-5-2-6-12-32/h1-14,17-30H,15-16H2
InChIKeyJHSUIWJLJITKLH-UHFFFAOYSA-N
XLogP11.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-5-phenylphenyl)phenanthrene
CID 156891659
1,3-diphenylphenanthrene
CID 13011098
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
2-naphthalen-1-yl-7-(4-phenylphenyl)phenanthrene
CID 59638748
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]triphenylene;2-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]triphenylene;2-[3-(3-triphenylen-2-ylphenyl)phenyl]triphenylene;2-[4-(4-triphenylen-2-ylphenyl)phenyl]triphenylene
CID 159620221
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3,9-bis(3,5-diphenylphenyl)chrysene
CID 123616351
2-(4-naphthalen-2-ylphenyl)-7-[7-(4-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629194
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2-phenanthren-2-yl-4-phenanthren-3-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598294
2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501184

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 88556830) is 5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc2CCc2ccc(-c3ccc4c(ccc5ccccc54)c3)cc21.
What is the InChIKey of 5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is JHSUIWJLJITKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32O/c48-47-45-29-37(36-23-24-44-39(25-36)22-19-33-13-7-8-14-43(33)44)20-17-34(45)15-16-35-18-21-38(30-46(35)47)42-27-40(31-9-3-1-4-10-31)26-41(28-42)32-11-5-2-6-12-32/h1-14,17-30H,15-16H2.
What are the key properties of 5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 612.77 g/mol, XLogP of 11.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-diphenylphenyl)-14-phenanthren-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 88556830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).