9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione

C32H19NO2 — CID 134982818

IUPAC9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione
SMILESO=C1NC(=O)c2c1c(-c1ccccc1)c1c3ccccc3c3ccccc3c1c2-c1ccccc1
InChIInChI=1S/C32H19NO2/c34-31-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(30(29)32(35)33-31)20-13-5-2-6-14-20/h1-18H,(H,33,34,35)
InChIKeyKALFELKVDHWBAQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP7.36
Rot. Bonds2

About 9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione

9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione (PubChem CID 134982818) has the molecular formula C32H19NO2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione.

Molecular Properties

Compound Name9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione
PubChem CID134982818
Molecular FormulaC32H19NO2
Molecular Weight449.51 g/mol
Exact Mass449.14
IUPAC Name9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione
SMILESO=C1NC(=O)c2c1c(-c1ccccc1)c1c3ccccc3c3ccccc3c1c2-c1ccccc1
InChIInChI=1S/C32H19NO2/c34-31-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(30(29)32(35)33-31)20-13-5-2-6-14-20/h1-18H,(H,33,34,35)
InChIKeyKALFELKVDHWBAQ-UHFFFAOYSA-N
XLogP7.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

31,32-diphenylnonacyclo[16.14.0.02,9.03,8.010,17.011,16.019,30.022,29.023,28]dotriaconta-1(32),2(9),3,5,7,10(17),11,13,15,18,20,22(29),23,25,27,30-hexadecaene
CID 134945087
4,6-dihydroxy-5-phenylbenzo[de]isoquinoline-1,3-dione
CID 91824339
2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene
CID 142683584
24-phenylhexacyclo[19.2.1.03,8.09,23.013,22.014,19]tetracosa-1(24),3,5,7,9(23),10,12,14,16,18,21-undecaene-2,20-dione
CID 11825708
1,2,3,4-tetrakis(4-fluorophenyl)triphenylene
CID 167529952
15,26-diphenylhexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 123175805
4-(4-methylphenyl)-3,5,6-triphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene
CID 123196771
1,2,4-triphenyltriphenylene
CID 58820754
4,9-bis(2-hydroxyphenyl)benzo[f]isoindole-1,3-dione
CID 11291966
2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene
CID 123450993
2-methyl-1-phenyltriphenylene
CID 175828145
9-hydroxy-5-methyl-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione
CID 11844346

Frequently Asked Questions

What is the IUPAC name of 9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione?
The IUPAC name of 9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione (CID 134982818) is 9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione.
What is the SMILES notation for 9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione?
The canonical SMILES for 9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione is O=C1NC(=O)c2c1c(-c1ccccc1)c1c3ccccc3c3ccccc3c1c2-c1ccccc1.
What is the InChIKey of 9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione?
The InChIKey is KALFELKVDHWBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19NO2/c34-31-29-25(19-11-3-1-4-12-19)27-23-17-9-7-15-21(23)22-16-8-10-18-24(22)28(27)26(30(29)32(35)33-31)20-13-5-2-6-14-20/h1-18H,(H,33,34,35).
What are the key properties of 9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione?
9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione has a molecular weight of 449.51 g/mol, XLogP of 7.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-diphenylphenanthro[9,10-f]isoindole-10,12-dione is sourced from PubChem (CID 134982818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).