pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene

C21H16 — CID 143667787

IUPACpentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene
SMILESC1=Cc2cccc3c2CC(=C1)c1cccc2c1C3CC=C2
InChIInChI=1S/C21H16/c1-5-14-6-2-11-18-19-12-4-8-15-7-3-10-17(21(15)19)16(9-1)13-20(14)18/h1-11,19H,12-13H2
InChIKeyZMXXIDKNCSJNEO-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.20
Rot. Bonds

About pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene

pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene (PubChem CID 143667787) has the molecular formula C21H16 and a molecular weight of 268.36 g/mol. Its IUPAC name is pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene.

Molecular Properties

Compound Namepentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene
PubChem CID143667787
Molecular FormulaC21H16
Molecular Weight268.36 g/mol
Exact Mass268.13
IUPAC Namepentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene
SMILESC1=Cc2cccc3c2CC(=C1)c1cccc2c1C3CC=C2
InChIInChI=1S/C21H16/c1-5-14-6-2-11-18-19-12-4-8-15-7-3-10-17(21(15)19)16(9-1)13-20(14)18/h1-11,19H,12-13H2
InChIKeyZMXXIDKNCSJNEO-UHFFFAOYSA-N
XLogP5.20
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 ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene with MolForge

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Related Compounds

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CID 143667795
1-methyl-2,3,3a,4-tetrahydro-1H-phenalene
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1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine
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7-cyclopentyl-1H-indene
CID 141045595
(9R)-8-methyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,11,13(17),14-heptaene
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1,2-dihydronaphthalen-1-ylphosphane
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CID 145212107
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,15,17(21),18-nonaene-12,22-dione
CID 149053597
2-(3,4-dihydronaphthalen-1-yl)-4-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-6-naphthalen-1-yl-1,3,5-triazine
CID 138738236
7-(4-tert-butylphenyl)-1H-indene
CID 91144251
3-(4b,10b-dihydrochrysen-3-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2,4,6,10,12(20),13,15,17-nonaene
CID 123314599

Frequently Asked Questions

What is the IUPAC name of pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene?
The IUPAC name of pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene (CID 143667787) is pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene.
What is the SMILES notation for pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene?
The canonical SMILES for pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene is C1=Cc2cccc3c2CC(=C1)c1cccc2c1C3CC=C2.
What is the InChIKey of pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene?
The InChIKey is ZMXXIDKNCSJNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16/c1-5-14-6-2-11-18-19-12-4-8-15-7-3-10-17(21(15)19)16(9-1)13-20(14)18/h1-11,19H,12-13H2.
What are the key properties of pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene?
pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene has a molecular weight of 268.36 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene is sourced from PubChem (CID 143667787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).