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

C21H16 — CID 177091322

IUPAC13,14-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
SMILESCC1=C(C)c2cc3cccc4ccc5ccc(c2c5c43)C1
InChIInChI=1S/C21H16/c1-12-10-17-9-8-15-7-6-14-4-3-5-16-11-18(13(12)2)20(17)21(15)19(14)16/h3-9,11H,10H2,1-2H3
InChIKeyIONDLPBEVXILPW-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.93
Rot. Bonds

About 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

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 (PubChem CID 177091322) has the molecular formula C21H16 and a molecular weight of 268.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,14-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
PubChem CID177091322
Molecular FormulaC21H16
Molecular Weight268.36 g/mol
Exact Mass268.13
IUPAC Name13,14-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
SMILESCC1=C(C)c2cc3cccc4ccc5ccc(c2c5c43)C1
InChIInChI=1S/C21H16/c1-12-10-17-9-8-15-7-6-14-4-3-5-16-11-18(13(12)2)20(17)21(15)19(14)16/h3-9,11H,10H2,1-2H3
InChIKeyIONDLPBEVXILPW-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

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
2,3-dimethyl-6-naphthalen-2-yl-1H-cyclopenta[b]naphthalene
CID 58536043
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
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
pyrene;1,3-xylene
CID 174892551
2,4-dimethylpentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene
CID 168732430
2,3-dimethyl-1H-indene;ethane
CID 54108652
2,3-dimethyl-6-phenyl-1H-indene
CID 173147949
4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 23236126
lithium;2,3-dimethyl-1H-indene;hydride
CID 174422478
pyrene;dihydrobromide
CID 172822251
pyrene;zirconium
CID 175873743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C)c2cc3cccc4ccc5ccc(c2c5c43)C1.
What is the InChIKey of 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?
The InChIKey is IONDLPBEVXILPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16/c1-12-10-17-9-8-15-7-6-14-4-3-5-16-11-18(13(12)2)20(17)21(15)19(14)16/h3-9,11H,10H2,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 177091322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).