5-(4-phenoxyphenyl)rubicene

C38H22O — CID 71421561

IUPAC5-(4-phenoxyphenyl)rubicene
SMILESc1ccc(Oc2ccc(-c3ccc4c(c3)c3cccc5c6c7ccccc7c7cccc(c76)c4c35)cc2)cc1
InChIInChI=1S/C38H22O/c1-2-8-25(9-3-1)39-26-19-16-23(17-20-26)24-18-21-31-34(22-24)30-13-7-15-32-35-28-11-5-4-10-27(28)29-12-6-14-33(36(29)35)38(31)37(30)32/h1-22H
InChIKeyIRWBAHCGJOBIOC-UHFFFAOYSA-N
MW494.59 g/mol
LogP10.94
Rot. Bonds3

About 5-(4-phenoxyphenyl)rubicene

5-(4-phenoxyphenyl)rubicene (PubChem CID 71421561) has the molecular formula C38H22O and a molecular weight of 494.59 g/mol. Its IUPAC name is 5-(4-phenoxyphenyl)rubicene.

Molecular Properties

Compound Name5-(4-phenoxyphenyl)rubicene
PubChem CID71421561
Molecular FormulaC38H22O
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name5-(4-phenoxyphenyl)rubicene
SMILESc1ccc(Oc2ccc(-c3ccc4c(c3)c3cccc5c6c7ccccc7c7cccc(c76)c4c35)cc2)cc1
InChIInChI=1S/C38H22O/c1-2-8-25(9-3-1)39-26-19-16-23(17-20-26)24-18-21-31-34(22-24)30-13-7-15-32-35-28-11-5-4-10-27(28)29-12-6-14-33(36(29)35)38(31)37(30)32/h1-22H
InChIKeyIRWBAHCGJOBIOC-UHFFFAOYSA-N
XLogP10.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylphenyl)rubicene
CID 71421562
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
2-triphenylen-2-yloxytriphenylene
CID 142787718
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
5-N,18-N-diphenyl-5-N,18-N-bis[4-(3-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010766
heptadecacyclo[36.16.0.02,7.06,15.08,37.09,14.010,35.011,28.012,25.013,18.019,24.029,34.033,42.036,41.039,52.040,45.046,51]tetrapentaconta-1,3,5,7,9,11(28),12(25),13(18),14,16,19,21,23,26,29,31,33(42),34,36(41),37,39(52),40(45),43,46,48,50,53-heptacosaene
CID 11814412
10-naphthalen-2-yl-21-(3-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 59629405
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167410396
3-[5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene;3-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]dibenzothiophene;3-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)phenyl]dibenzothiophene
CID 161422968

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxyphenyl)rubicene?
The IUPAC name of 5-(4-phenoxyphenyl)rubicene (CID 71421561) is 5-(4-phenoxyphenyl)rubicene.
What is the SMILES notation for 5-(4-phenoxyphenyl)rubicene?
The canonical SMILES for 5-(4-phenoxyphenyl)rubicene is c1ccc(Oc2ccc(-c3ccc4c(c3)c3cccc5c6c7ccccc7c7cccc(c76)c4c35)cc2)cc1.
What is the InChIKey of 5-(4-phenoxyphenyl)rubicene?
The InChIKey is IRWBAHCGJOBIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O/c1-2-8-25(9-3-1)39-26-19-16-23(17-20-26)24-18-21-31-34(22-24)30-13-7-15-32-35-28-11-5-4-10-27(28)29-12-6-14-33(36(29)35)38(31)37(30)32/h1-22H.
What are the key properties of 5-(4-phenoxyphenyl)rubicene?
5-(4-phenoxyphenyl)rubicene has a molecular weight of 494.59 g/mol, XLogP of 10.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxyphenyl)rubicene is sourced from PubChem (CID 71421561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).