1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline

C16H22N2 — CID 70465618

IUPAC1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline
SMILESC1=CCC2NCC3CCC4NCCCC4=C3C2=C1
InChIInChI=1S/C16H22N2/c1-2-6-14-12(4-1)16-11(10-18-14)7-8-15-13(16)5-3-9-17-15/h1-2,4,11,14-15,17-18H,3,5-10H2
InChIKeyQMJXVKYJCTXYPZ-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.30
Rot. Bonds

About 1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline

1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline (PubChem CID 70465618) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline
PubChem CID70465618
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline
SMILESC1=CCC2NCC3CCC4NCCCC4=C3C2=C1
InChIInChI=1S/C16H22N2/c1-2-6-14-12(4-1)16-11(10-18-14)7-8-15-13(16)5-3-9-17-15/h1-2,4,11,14-15,17-18H,3,5-10H2
InChIKeyQMJXVKYJCTXYPZ-UHFFFAOYSA-N
XLogP2.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline with MolForge

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Related Compounds

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CID 134827959
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Octahydrobenzoquinoline
CID 67195051
Octahydrobenzo[g]quinoline
CID 69368048
Octahydro-benz[g]isochinoline
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trans-Octahydrobenzo(f)quinoline
CID 129670051
trans-Octahydrobenzo[g]quinoline
CID 129712244
Octahydrodibenzoquinoline
CID 129724134
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CID 71019352
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CID 129690727
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CID 129724120

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline?
The IUPAC name of 1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline (CID 70465618) is 1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline.
What is the SMILES notation for 1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline?
The canonical SMILES for 1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline is C1=CCC2NCC3CCC4NCCCC4=C3C2=C1.
What is the InChIKey of 1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline?
The InChIKey is QMJXVKYJCTXYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-2-6-14-12(4-1)16-11(10-18-14)7-8-15-13(16)5-3-9-17-15/h1-2,4,11,14-15,17-18H,3,5-10H2.
What are the key properties of 1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline?
1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline has a molecular weight of 242.37 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,6a,7,8,8a,9-dodecahydrobenzo[a][3,7]phenanthroline is sourced from PubChem (CID 70465618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).