acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene

C80H58Br2O6 — CID 160816577

IUPACacephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene
SMILESC.C.O=C(Br)C(=O)Br.O=C(Cc1ccccc1)Cc1ccccc1.O=C1C(=O)c2cc3ccccc3c3cccc1c23.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cc3ccccc3c3cccc2c13.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C31H18O.C16H8O2.C15H14O.C14H10.C2Br2O2.2CH4/c32-31-26(19-10-3-1-4-11-19)29-24-17-9-16-23-22-15-8-7-14-21(22)18-25(28(23)24)30(29)27(31)20-12-5-2-6-13-20;17-15-12-7-3-6-11-10-5-2-1-4-9(10)8-13(14(11)12)16(15)18;16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;3-1(5)2(4)6;;/h1-18H;1-8H;1-10H,11-12H2;1-10H;;2*1H4
InChIKeySEZDTJYVPRGZJX-UHFFFAOYSA-N
MW1275.15 g/mol
LogP19.92
Rot. Bonds7

About acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene

acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene (PubChem CID 160816577) has the molecular formula C80H58Br2O6 and a molecular weight of 1275.15 g/mol. Its IUPAC name is acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene.

Molecular Properties

Compound Nameacephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene
PubChem CID160816577
Molecular FormulaC80H58Br2O6
Molecular Weight1275.15 g/mol
Exact Mass1272.26
IUPAC Nameacephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene
SMILESC.C.O=C(Br)C(=O)Br.O=C(Cc1ccccc1)Cc1ccccc1.O=C1C(=O)c2cc3ccccc3c3cccc1c23.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cc3ccccc3c3cccc2c13.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C31H18O.C16H8O2.C15H14O.C14H10.C2Br2O2.2CH4/c32-31-26(19-10-3-1-4-11-19)29-24-17-9-16-23-22-15-8-7-14-21(22)18-25(28(23)24)30(29)27(31)20-12-5-2-6-13-20;17-15-12-7-3-6-11-10-5-2-1-4-9(10)8-13(14(11)12)16(15)18;16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;3-1(5)2(4)6;;/h1-18H;1-8H;1-10H,11-12H2;1-10H;;2*1H4
InChIKeySEZDTJYVPRGZJX-UHFFFAOYSA-N
XLogP19.92
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.15
LogP ≤ 519.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene with MolForge

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Related Compounds

acenaphthylene;acenaphthylene-1,2-dione;cyclohexane-1,4-dione;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene;1,3-diphenylpropan-2-one;methane;dihydrochloride
CID 160896835
acenaphthylene-1,2-dione;(2-amino-3-bromophenyl) formate;8-bromo-7,12-diphenylbenzo[k]fluoranthene;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;1,3-diphenylpropan-2-one;methane
CID 158345850
pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),16,18-nonaene-14,15-dione
CID 59171863
1-naphthalen-1-yl-3-phenylpropan-2-one
CID 5314621
1,3-diphenyl(213C)propan-2-one
CID 100945080
carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one
CID 159510642
7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one
CID 118038191
benzo[a]tetracene-8,13-dione
CID 628034
benzo[j]aceanthrylene-1,2-dione
CID 13450607
11-phenylbenzo[a]anthracene
CID 123665695
1-phenylbenzo[c]phenanthrene-5,6-dione
CID 10892989
9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
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Frequently Asked Questions

What is the IUPAC name of acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene?
The IUPAC name of acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene (CID 160816577) is acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene.
What is the SMILES notation for acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene?
The canonical SMILES for acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene is C.C.O=C(Br)C(=O)Br.O=C(Cc1ccccc1)Cc1ccccc1.O=C1C(=O)c2cc3ccccc3c3cccc1c23.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cc3ccccc3c3cccc2c13.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene?
The InChIKey is SEZDTJYVPRGZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18O.C16H8O2.C15H14O.C14H10.C2Br2O2.2CH4/c32-31-26(19-10-3-1-4-11-19)29-24-17-9-16-23-22-15-8-7-14-21(22)18-25(28(23)24)30(29)27(31)20-12-5-2-6-13-20;17-15-12-7-3-6-11-10-5-2-1-4-9(10)8-13(14(11)12)16(15)18;16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;3-1(5)2(4)6;;/h1-18H;1-8H;1-10H,11-12H2;1-10H;;2*1H4.
What are the key properties of acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene?
acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene has a molecular weight of 1275.15 g/mol, XLogP of 19.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acephenanthrylene-4,5-dione;3,5-diphenylpentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1(18),2,5,7,9,11(19),12,14,16-nonaen-4-one;1,3-diphenylpropan-2-one;methane;oxalyl dibromide;phenanthrene is sourced from PubChem (CID 160816577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).