ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene)

C52H64 — CID 167587825

IUPACethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene)
SMILESCC.CC.CC.CC.CC.CC.c1ccc2c(c1)Cc1cccc3c1C2c1ccccc1-3.c1ccc2c(c1)Cc1cccc3c1C2c1ccccc1-3
InChIInChI=1S/2C20H14.6C2H6/c2*1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17;6*1-2/h2*1-11,20H,12H2;6*1-2H3
InChIKeyIALWOUZHRIKNKQ-UHFFFAOYSA-N
MW689.08 g/mol
LogP15.66
Rot. Bonds

About ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene)

ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene) (PubChem CID 167587825) has the molecular formula C52H64 and a molecular weight of 689.08 g/mol. Its IUPAC name is ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene).

Molecular Properties

Compound Nameethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene)
PubChem CID167587825
Molecular FormulaC52H64
Molecular Weight689.08 g/mol
Exact Mass688.50
IUPAC Nameethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene)
SMILESCC.CC.CC.CC.CC.CC.c1ccc2c(c1)Cc1cccc3c1C2c1ccccc1-3.c1ccc2c(c1)Cc1cccc3c1C2c1ccccc1-3
InChIInChI=1S/2C20H14.6C2H6/c2*1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17;6*1-2/h2*1-11,20H,12H2;6*1-2H3
InChIKeyIALWOUZHRIKNKQ-UHFFFAOYSA-N
XLogP15.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.08
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene) with MolForge

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Related Compounds

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CID 68734201
11-(9H-fluoren-9-yl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
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CID 70258846
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CID 162171237
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CID 123513741
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Frequently Asked Questions

What is the IUPAC name of ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene)?
The IUPAC name of ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene) (CID 167587825) is ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene).
What is the SMILES notation for ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene)?
The canonical SMILES for ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene) is CC.CC.CC.CC.CC.CC.c1ccc2c(c1)Cc1cccc3c1C2c1ccccc1-3.c1ccc2c(c1)Cc1cccc3c1C2c1ccccc1-3.
What is the InChIKey of ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene)?
The InChIKey is IALWOUZHRIKNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H14.6C2H6/c2*1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17;6*1-2/h2*1-11,20H,12H2;6*1-2H3.
What are the key properties of ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene)?
ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene) has a molecular weight of 689.08 g/mol, XLogP of 15.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene) is sourced from PubChem (CID 167587825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).