1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline

C16H18N2 — CID 140807047

IUPAC1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline
SMILESC1=c2ccccc2=NC2=C3NCCCC3CCC12
InChIInChI=1S/C16H18N2/c1-2-6-14-12(4-1)10-13-8-7-11-5-3-9-17-15(11)16(13)18-14/h1-2,4,6,10-11,13,17H,3,5,7-9H2
InChIKeyBQNAPGGODHCQSZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.72
Rot. Bonds

About 1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline

1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline (PubChem CID 140807047) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline
PubChem CID140807047
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline
SMILESC1=c2ccccc2=NC2=C3NCCCC3CCC12
InChIInChI=1S/C16H18N2/c1-2-6-14-12(4-1)10-13-8-7-11-5-3-9-17-15(11)16(13)18-14/h1-2,4,6,10-11,13,17H,3,5,7-9H2
InChIKeyBQNAPGGODHCQSZ-UHFFFAOYSA-N
XLogP1.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline with MolForge

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Related Compounds

Octahydrobenzoquinoline
CID 67195051
Hexahydropyrroloisoquinoline
CID 67544643
Octahydro phenanthroline
CID 68636564
Octahydrodibenzoquinoline
CID 129724134
3-(4-Fluorocyclohexa-1,3-dien-1-yl)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-7-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-1,2,5,6-tetrahydroquinoxaline
CID 71168163
3-(3-fluorocyclohexa-2,4-dien-1-yl)-N-piperidin-4-yl-7-azabicyclo[4.2.0]octa-2,6-dien-5-amine
CID 163893228
[8a-ethenyl-6-(4-fluorocyclohexa-1,3-dien-1-yl)imino-2,3,4,8-tetrahydro-1H-isoquinolin-7-ylidene]methanamine
CID 173741296
Hexahydro-benzo[b][1,7]phenanthroline
CID 129756946
Decahydro-benzoquinoline
CID 132281085
(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine
CID 153383279
Spiro[1,4-dihydroindolo[3,2-c]quinoline-6,4'-piperidine]
CID 57322028
4a,6,7,8,9,9a,10,10a-Octahydropyrido[2,3-g]quinoline
CID 67926157

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline?
The IUPAC name of 1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline (CID 140807047) is 1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline.
What is the SMILES notation for 1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline?
The canonical SMILES for 1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline is C1=c2ccccc2=NC2=C3NCCCC3CCC12.
What is the InChIKey of 1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline?
The InChIKey is BQNAPGGODHCQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-2-6-14-12(4-1)10-13-8-7-11-5-3-9-17-15(11)16(13)18-14/h1-2,4,6,10-11,13,17H,3,5,7-9H2.
What are the key properties of 1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline?
1,2,3,4,4a,5,6,6a-octahydrobenzo[b][1,10]phenanthroline has a molecular weight of 238.33 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 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-octahydrobenzo[b][1,10]phenanthroline is sourced from PubChem (CID 140807047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).