5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine

C36H33N — CID 174330613

IUPAC5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine
SMILESC1=CC2=CNC=CC2=C(C2(CCc3ccccc3)CCc3ccc4c(c3C2)CCc2ccccc2-4)C=C1
InChIInChI=1S/C36H33N/c1-2-8-26(9-3-1)18-21-36(35-13-7-5-11-29-25-37-23-20-31(29)35)22-19-28-15-16-32-30-12-6-4-10-27(30)14-17-33(32)34(28)24-36/h1-13,15-16,20,23,25,37H,14,17-19,21-22,24H2
InChIKeyKVWYZDGXKLJDKQ-UHFFFAOYSA-N
MW479.67 g/mol
LogP7.98
Rot. Bonds4

About 5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine

5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine (PubChem CID 174330613) has the molecular formula C36H33N and a molecular weight of 479.67 g/mol. Its IUPAC name is 5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine.

Molecular Properties

Compound Name5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine
PubChem CID174330613
Molecular FormulaC36H33N
Molecular Weight479.67 g/mol
Exact Mass479.26
IUPAC Name5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine
SMILESC1=CC2=CNC=CC2=C(C2(CCc3ccccc3)CCc3ccc4c(c3C2)CCc2ccccc2-4)C=C1
InChIInChI=1S/C36H33N/c1-2-8-26(9-3-1)18-21-36(35-13-7-5-11-29-25-37-23-20-31(29)35)22-19-28-15-16-32-30-12-6-4-10-27(30)14-17-33(32)34(28)24-36/h1-13,15-16,20,23,25,37H,14,17-19,21-22,24H2
InChIKeyKVWYZDGXKLJDKQ-UHFFFAOYSA-N
XLogP7.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine with MolForge

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Related Compounds

(3-benzyl-3,4,5,6-tetrahydrochrysen-1-yl)methanamine;1,2-dihydroazepin-3-one
CID 174320326
pentalene;2,3,5,6-tetrahydrochrysene
CID 174858188
1-benzyl-1-(4-fluorophenyl)-4-methyl-3,4,5,6-tetrahydro-2H-chrysene
CID 174606231
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
1-bromo-9,10-dihydrophenanthrene
CID 147917753
3,4,5,6-tetrahydrochrysen-3-ylmethanamine
CID 174311075
(3S)-3-methyl-3-(2-phenylethyl)-2H-inden-1-one
CID 102415186
2-(2-phenylethenyl)-1,2,3,4,5,6-hexahydrochrysene
CID 174446313
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
9,10-dihydrophenanthrene;methane
CID 174728506
1-propyl-3,4,5,6-tetrahydrochrysene
CID 174923290
1,3-dimethyl-1,2,3,4,5,6-hexahydrochrysene
CID 174809255

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine?
The IUPAC name of 5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine (CID 174330613) is 5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine.
What is the SMILES notation for 5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine?
The canonical SMILES for 5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine is C1=CC2=CNC=CC2=C(C2(CCc3ccccc3)CCc3ccc4c(c3C2)CCc2ccccc2-4)C=C1.
What is the InChIKey of 5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine?
The InChIKey is KVWYZDGXKLJDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N/c1-2-8-26(9-3-1)18-21-36(35-13-7-5-11-29-25-37-23-20-31(29)35)22-19-28-15-16-32-30-12-6-4-10-27(30)14-17-33(32)34(28)24-36/h1-13,15-16,20,23,25,37H,14,17-19,21-22,24H2.
What are the key properties of 5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine?
5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine has a molecular weight of 479.67 g/mol, XLogP of 7.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-phenylethyl)-2,4,5,6-tetrahydro-1H-chrysen-3-yl]-2H-cyclohepta[c]pyridine is sourced from PubChem (CID 174330613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).