1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane

C70H50 — CID 132561908

IUPAC1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane
SMILESc1ccc(C23C4(c5ccccc5)C5(c6ccccc6)C2(c2ccccc2)C2(c6ccccc6)C3(c3ccccc3)C3(c6ccccc6)C4(c4ccccc4)C5(c4ccccc4)C23c2ccccc2)cc1
InChIInChI=1S/C70H50/c1-11-31-51(32-12-1)61-62(52-33-13-2-14-34-52)65(55-39-19-5-20-40-55)63(61,53-35-15-3-16-36-53)67(57-43-23-7-24-44-57)68(58-45-25-8-26-46-58)64(61,54-37-17-4-18-38-54)66(62,56-41-21-6-22-42-56)70(68,60-49-29-10-30-50-60)69(65,67)59-47-27-9-28-48-59/h1-50H
InChIKeyZTQHIINXMIMXJZ-UHFFFAOYSA-N
MW891.17 g/mol
LogP14.45
Rot. Bonds10

About 1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane

1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane (PubChem CID 132561908) has the molecular formula C70H50 and a molecular weight of 891.17 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane
PubChem CID132561908
Molecular FormulaC70H50
Molecular Weight891.17 g/mol
Exact Mass890.39
IUPAC Name1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane
SMILESc1ccc(C23C4(c5ccccc5)C5(c6ccccc6)C2(c2ccccc2)C2(c6ccccc6)C3(c3ccccc3)C3(c6ccccc6)C4(c4ccccc4)C5(c4ccccc4)C23c2ccccc2)cc1
InChIInChI=1S/C70H50/c1-11-31-51(32-12-1)61-62(52-33-13-2-14-34-52)65(55-39-19-5-20-40-55)63(61,53-35-15-3-16-36-53)67(57-43-23-7-24-44-57)68(58-45-25-8-26-46-58)64(61,54-37-17-4-18-38-54)66(62,56-41-21-6-22-42-56)70(68,60-49-29-10-30-50-60)69(65,67)59-47-27-9-28-48-59/h1-50H
InChIKeyZTQHIINXMIMXJZ-UHFFFAOYSA-N
XLogP14.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.17
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane?
The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane (CID 132561908) is 1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane.
What is the SMILES notation for 1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane?
The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane is c1ccc(C23C4(c5ccccc5)C5(c6ccccc6)C2(c2ccccc2)C2(c6ccccc6)C3(c3ccccc3)C3(c6ccccc6)C4(c4ccccc4)C5(c4ccccc4)C23c2ccccc2)cc1.
What is the InChIKey of 1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane?
The InChIKey is ZTQHIINXMIMXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50/c1-11-31-51(32-12-1)61-62(52-33-13-2-14-34-52)65(55-39-19-5-20-40-55)63(61,53-35-15-3-16-36-53)67(57-43-23-7-24-44-57)68(58-45-25-8-26-46-58)64(61,54-37-17-4-18-38-54)66(62,56-41-21-6-22-42-56)70(68,60-49-29-10-30-50-60)69(65,67)59-47-27-9-28-48-59/h1-50H.
What are the key properties of 1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane?
1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane has a molecular weight of 891.17 g/mol, XLogP of 14.45, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane is sourced from PubChem (CID 132561908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).