2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline

C28H23N — CID 174681133

IUPAC2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline
SMILESC1=CN(CC2=CCCc3c2ccc2c3ccc3ccccc32)Cc2ccccc21
InChIInChI=1S/C28H23N/c1-2-8-22-18-29(17-16-20(22)6-1)19-23-9-5-11-26-25(23)14-15-27-24-10-4-3-7-21(24)12-13-28(26)27/h1-4,6-10,12-17H,5,11,18-19H2
InChIKeyPPOWUENUOIRCGO-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.81
Rot. Bonds2

About 2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline

2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline (PubChem CID 174681133) has the molecular formula C28H23N and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline.

Molecular Properties

Compound Name2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline
PubChem CID174681133
Molecular FormulaC28H23N
Molecular Weight373.50 g/mol
Exact Mass373.18
IUPAC Name2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline
SMILESC1=CN(CC2=CCCc3c2ccc2c3ccc3ccccc32)Cc2ccccc21
InChIInChI=1S/C28H23N/c1-2-8-22-18-29(17-16-20(22)6-1)19-23-9-5-11-26-25(23)14-15-27-24-10-4-3-7-21(24)12-13-28(26)27/h1-4,6-10,12-17H,5,11,18-19H2
InChIKeyPPOWUENUOIRCGO-UHFFFAOYSA-N
XLogP6.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-ethenyl-3,4-dihydrophenanthrene
CID 11127443
2-(1H-isoquinolin-2-yl)acetamide
CID 22641902
9,10-dihydrophenanthrene;phenanthrene
CID 159340402
1-(4-bromophenyl)-2-(1H-isoquinolin-2-yl)ethanone
CID 71367028
15H-cyclopenta[a]phenanthrene;methane
CID 158927443
8-chloro-5,6-dihydrochrysene
CID 174309529
heptacyclo[15.12.0.02,15.05,14.06,11.018,27.020,25]nonacosa-1(17),2(15),3,5(14),6,8,10,12,18,20,22,24,26,28-tetradecaene
CID 59742046
2-(1H-cyclopenta[a]naphthalen-3-yl)triphenylene
CID 58489360
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
2-(4,4,4-trifluorobutyl)-1H-isoquinoline
CID 70405609

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline?
The IUPAC name of 2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline (CID 174681133) is 2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline.
What is the SMILES notation for 2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline?
The canonical SMILES for 2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline is C1=CN(CC2=CCCc3c2ccc2c3ccc3ccccc32)Cc2ccccc21.
What is the InChIKey of 2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline?
The InChIKey is PPOWUENUOIRCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N/c1-2-8-22-18-29(17-16-20(22)6-1)19-23-9-5-11-26-25(23)14-15-27-24-10-4-3-7-21(24)12-13-28(26)27/h1-4,6-10,12-17H,5,11,18-19H2.
What are the key properties of 2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline?
2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline has a molecular weight of 373.50 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydrochrysen-1-ylmethyl)-1H-isoquinoline is sourced from PubChem (CID 174681133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).