4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene

C21H16 — CID 58161561

IUPAC4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
SMILESCC1=C(C)c2cc3ccc4cccc5ccc(c2C1)c3c45
InChIInChI=1S/C21H16/c1-12-10-19-17-9-8-15-5-3-4-14-6-7-16(21(17)20(14)15)11-18(19)13(12)2/h3-9,11H,10H2,1-2H3
InChIKeyIFMGNGLCMAZYHK-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.93
Rot. Bonds

About 4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene

4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene (PubChem CID 58161561) has the molecular formula C21H16 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene.

Molecular Properties

Compound Name4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
PubChem CID58161561
Molecular FormulaC21H16
Molecular Weight268.36 g/mol
Exact Mass268.13
IUPAC Name4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
SMILESCC1=C(C)c2cc3ccc4cccc5ccc(c2C1)c3c45
InChIInChI=1S/C21H16/c1-12-10-19-17-9-8-15-5-3-4-14-6-7-16(21(17)20(14)15)11-18(19)13(12)2/h3-9,11H,10H2,1-2H3
InChIKeyIFMGNGLCMAZYHK-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.36
LogP ≤ 55.93
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

13,14-dimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),9,11(16),13,15(19)-nonaene
CID 177091322
1-pyren-4-ylpyrene
CID 71343129
6,7,16,17-tetramethylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
CID 58161163
1,2-dimethylpyrene;ethane
CID 143986089
8-methylpentacyclo[8.6.2.02,5.06,18.013,17]octadeca-1(16),2(5),6,8,10(18),11,13(17),14-octaene
CID 123187925
1,8-di(pyren-1-yl)pyrene
CID 58915622
pyrene;1,3-xylene
CID 174892551
1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
CID 160688990
undecacyclo[28.6.2.29,12.02,25.03,23.05,21.07,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(25),3(23),4,7(20),8,10(19),11,13,15,17,21,26,28,30(38),31,33,35,39-nonadecaene
CID 123971114
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
1-methoxy-2-(4-methoxyphenyl)pyrene
CID 174574739
4-fluoropyrene
CID 15263498

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?
The IUPAC name of 4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene (CID 58161561) is 4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene.
What is the SMILES notation for 4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?
The canonical SMILES for 4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene is CC1=C(C)c2cc3ccc4cccc5ccc(c2C1)c3c45.
What is the InChIKey of 4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?
The InChIKey is IFMGNGLCMAZYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16/c1-12-10-19-17-9-8-15-5-3-4-14-6-7-16(21(17)20(14)15)11-18(19)13(12)2/h3-9,11H,10H2,1-2H3.
What are the key properties of 4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?
4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene has a molecular weight of 268.36 g/mol, XLogP of 5.93, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene is sourced from PubChem (CID 58161561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).