6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene

C21H16 — CID 102057755

IUPAC6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene
SMILESCc1cccc2c1cc1c3c(c4c(cc32)CCC=C4)C=C1
InChIInChI=1S/C21H16/c1-13-5-4-8-17-19(13)12-15-9-10-18-16-7-3-2-6-14(16)11-20(17)21(15)18/h3-5,7-12H,2,6H2,1H3
InChIKeyCFHRHJFJMOUZRC-UHFFFAOYSA-N
MW268.36 g/mol
LogP5.74
Rot. Bonds

About 6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene

6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene (PubChem CID 102057755) has the molecular formula C21H16 and a molecular weight of 268.36 g/mol. Its IUPAC name is 6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene.

Molecular Properties

Compound Name6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene
PubChem CID102057755
Molecular FormulaC21H16
Molecular Weight268.36 g/mol
Exact Mass268.13
IUPAC Name6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene
SMILESCc1cccc2c1cc1c3c(c4c(cc32)CCC=C4)C=C1
InChIInChI=1S/C21H16/c1-13-5-4-8-17-19(13)12-15-9-10-18-16-7-3-2-6-14(16)11-20(17)21(15)18/h3-5,7-12H,2,6H2,1H3
InChIKeyCFHRHJFJMOUZRC-UHFFFAOYSA-N
XLogP5.74
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 ≤ 55.74
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

heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,13,15,17(22),20,23,25-tridecaene
CID 143133599
6-methyl-1,2-dihydrochrysene
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heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1,3,7,9(27),10,12,14,16,18,20,22(28),23,25-tridecaene
CID 175301809
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CID 71409601
4-methyl-7,8-dihydronaphthalen-2-ol
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CID 144989571
CID 144989571
1,5,12-trimethyltriphenylene
CID 102264978
7-(2-methylphenyl)-3,4-dihydronaphtho[1,2-b][1]benzofuran
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9,10-dimethyl-3,4-dihydrophenanthrene
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7-methyl-10-phenyl-1,2-dihydroanthracene
CID 142428670
5-methyl-4,10-dihydro-3H-acridin-9-one
CID 67876070
6-methyl-1,2-dihydrotriphenylene
CID 123255484

Frequently Asked Questions

What is the IUPAC name of 6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene?
The IUPAC name of 6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene (CID 102057755) is 6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene.
What is the SMILES notation for 6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene?
The canonical SMILES for 6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene is Cc1cccc2c1cc1c3c(c4c(cc32)CCC=C4)C=C1.
What is the InChIKey of 6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene?
The InChIKey is CFHRHJFJMOUZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16/c1-13-5-4-8-17-19(13)12-15-9-10-18-16-7-3-2-6-14(16)11-20(17)21(15)18/h3-5,7-12H,2,6H2,1H3.
What are the key properties of 6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene?
6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene has a molecular weight of 268.36 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylpentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2,4,6,8,10,12,14,18-nonaene is sourced from PubChem (CID 102057755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).