bicyclo[112.2.2]octadecahectane

C118H234 — CID 91239791

IUPACbicyclo[112.2.2]octadecahectane
SMILESC1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2CCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1)CC2
InChIInChI=1S/C118H234/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-86-88-90-92-94-96-98-100-102-104-106-108-110-112-118-115-113-117(114-116-118)111-109-107-105-103-101-99-97-95-93-91-89-87-85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h117-118H,1-116H2
InChIKeySWCQCPXWZXEYNX-UHFFFAOYSA-N
MW1653.17 g/mol
LogP45.50
Rot. Bonds

About bicyclo[112.2.2]octadecahectane

bicyclo[112.2.2]octadecahectane (PubChem CID 91239791) has the molecular formula C118H234 and a molecular weight of 1653.17 g/mol. Its IUPAC name is bicyclo[112.2.2]octadecahectane.

Molecular Properties

Compound Namebicyclo[112.2.2]octadecahectane
PubChem CID91239791
Molecular FormulaC118H234
Molecular Weight1653.17 g/mol
Exact Mass1651.83
IUPAC Namebicyclo[112.2.2]octadecahectane
SMILESC1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2CCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1)CC2
InChIInChI=1S/C118H234/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-86-88-90-92-94-96-98-100-102-104-106-108-110-112-118-115-113-117(114-116-118)111-109-107-105-103-101-99-97-95-93-91-89-87-85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h117-118H,1-116H2
InChIKeySWCQCPXWZXEYNX-UHFFFAOYSA-N
XLogP45.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001653.17
LogP ≤ 545.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bicyclo[112.2.2]octadecahectane?
The IUPAC name of bicyclo[112.2.2]octadecahectane (CID 91239791) is bicyclo[112.2.2]octadecahectane.
What is the SMILES notation for bicyclo[112.2.2]octadecahectane?
The canonical SMILES for bicyclo[112.2.2]octadecahectane is C1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2CCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1)CC2.
What is the InChIKey of bicyclo[112.2.2]octadecahectane?
The InChIKey is SWCQCPXWZXEYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H234/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-84-86-88-90-92-94-96-98-100-102-104-106-108-110-112-118-115-113-117(114-116-118)111-109-107-105-103-101-99-97-95-93-91-89-87-85-83-81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h117-118H,1-116H2.
What are the key properties of bicyclo[112.2.2]octadecahectane?
bicyclo[112.2.2]octadecahectane has a molecular weight of 1653.17 g/mol, XLogP of 45.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[112.2.2]octadecahectane is sourced from PubChem (CID 91239791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).