pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene

C20H16 — CID 12885776

IUPACpentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene
SMILESC1=CC2C=CC1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C20H16/c1-2-6-16-15(5-1)19-13-9-11-14(12-10-13)20(16)18-8-4-3-7-17(18)19/h1-14,19-20H
InChIKeyMBDPCCJWNQIKGC-UHFFFAOYSA-N
MW256.35 g/mol
LogP4.64
Rot. Bonds

About pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene

pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene (PubChem CID 12885776) has the molecular formula C20H16 and a molecular weight of 256.35 g/mol. Its IUPAC name is pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene.

Molecular Properties

Compound Namepentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene
PubChem CID12885776
Molecular FormulaC20H16
Molecular Weight256.35 g/mol
Exact Mass256.13
IUPAC Namepentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene
SMILESC1=CC2C=CC1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C20H16/c1-2-6-16-15(5-1)19-13-9-11-14(12-10-13)20(16)18-8-4-3-7-17(18)19/h1-14,19-20H
InChIKeyMBDPCCJWNQIKGC-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene with MolForge

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Related Compounds

(15S,19R)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene
CID 10243706
(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene
CID 98514230
(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
(15S,18R)-pentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaene
CID 95564439
heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3,5,7,11,13,15,19,21,23-nonaene
CID 101073246
1-[(15S,16S)-16-[(dimethylamino)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-N,N-dimethylmethanamine
CID 10336156
(2S,3S,10S,11S)-25-oxaheptacyclo[10.6.6.13,10.02,11.04,9.013,18.019,24]pentacosa-4,6,8,13,15,17,19,21,23-nonaene
CID 98140953
1,4-dimethyl-1,4-dihydronaphthalene
CID 13283200
(15S,17R)-15,17-dimethyltetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-ol
CID 10515770
(1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene
CID 102426830
(1S,2S,9S,10S)-3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene
CID 102426832
9,10-bis(7-bicyclo[4.1.0]heptanyl)-9,10-dihydroanthracene
CID 605597

Frequently Asked Questions

What is the IUPAC name of pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene?
The IUPAC name of pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene (CID 12885776) is pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene.
What is the SMILES notation for pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene?
The canonical SMILES for pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene is C1=CC2C=CC1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene?
The InChIKey is MBDPCCJWNQIKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16/c1-2-6-16-15(5-1)19-13-9-11-14(12-10-13)20(16)18-8-4-3-7-17(18)19/h1-14,19-20H.
What are the key properties of pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene?
pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene has a molecular weight of 256.35 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[6.6.4.215,18.02,7.09,14]icosa-2,4,6,9,11,13,16,19-octaene is sourced from PubChem (CID 12885776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).