7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C22H16 — CID 160819244

IUPAC7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESCc1cccc2c1Cc1ccc3ccc4ccccc4c3c1-2
InChIInChI=1S/C22H16/c1-14-5-4-8-19-20(14)13-17-12-11-16-10-9-15-6-2-3-7-18(15)21(16)22(17)19/h2-12H,13H2,1H3
InChIKeyXJACJAGXTIWRPV-UHFFFAOYSA-N
MW280.37 g/mol
LogP5.87
Rot. Bonds

About 7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 160819244) has the molecular formula C22H16 and a molecular weight of 280.37 g/mol. Its IUPAC name is 7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
PubChem CID160819244
Molecular FormulaC22H16
Molecular Weight280.37 g/mol
Exact Mass280.13
IUPAC Name7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESCc1cccc2c1Cc1ccc3ccc4ccccc4c3c1-2
InChIInChI=1S/C22H16/c1-14-5-4-8-19-20(14)13-17-12-11-16-10-9-15-6-2-3-7-18(15)21(16)22(17)19/h2-12H,13H2,1H3
InChIKeyXJACJAGXTIWRPV-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 55.87
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

7-methylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 158908888
8,9-dimethyl-7H-benzo[c]fluorene
CID 159520619
3-methyl-4-(2-methylphenyl)phenanthrene
CID 145272616
8-methyl-7H-benzo[c]fluorene;9-methyl-7H-benzo[c]fluorene;10-methyl-7H-benzo[c]fluorene;1-methyl-9H-fluorene;2-methyl-9H-fluorene;3-methyl-9H-fluorene;toluene
CID 160899257
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
1-butyl-5-methyl-9H-fluorene
CID 173246680
1-(2-methylphenyl)picene
CID 173138076
13,15-dimethyl-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 4558435
undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.028,40.029,38.030,35]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,28(40),29(38),30,32,34,36-nonadecaene
CID 159117646
1-naphthalen-1-yl-11H-benzo[a]fluorene
CID 157136460
14-methylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaene
CID 123585590
4'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 140792308

Frequently Asked Questions

What is the IUPAC name of 7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The IUPAC name of 7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 160819244) is 7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The canonical SMILES for 7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is Cc1cccc2c1Cc1ccc3ccc4ccccc4c3c1-2.
What is the InChIKey of 7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The InChIKey is XJACJAGXTIWRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16/c1-14-5-4-8-19-20(14)13-17-12-11-16-10-9-15-6-2-3-7-18(15)21(16)22(17)19/h2-12H,13H2,1H3.
What are the key properties of 7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 280.37 g/mol, XLogP of 5.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylpentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 160819244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).