1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline

C39H29N — CID 174425139

IUPAC1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline
SMILESC(=Cc1nc(-c2cc3c4c(ccc3c3ccccc23)CCCC4)cc2ccccc12)c1ccc2ccccc2c1
InChIInChI=1S/C39H29N/c1-2-11-29-23-26(17-19-27(29)9-1)18-22-38-32-14-6-4-12-30(32)24-39(40-38)37-25-36-31-13-5-3-10-28(31)20-21-35(36)33-15-7-8-16-34(33)37/h1-2,4,6-9,11-12,14-25H,3,5,10,13H2
InChIKeyJDLAHIBZBJPMJZ-UHFFFAOYSA-N
MW511.67 g/mol
LogP10.41
Rot. Bonds3

About 1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline

1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline (PubChem CID 174425139) has the molecular formula C39H29N and a molecular weight of 511.67 g/mol. Its IUPAC name is 1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline.

Molecular Properties

Compound Name1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline
PubChem CID174425139
Molecular FormulaC39H29N
Molecular Weight511.67 g/mol
Exact Mass511.23
IUPAC Name1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline
SMILESC(=Cc1nc(-c2cc3c4c(ccc3c3ccccc23)CCCC4)cc2ccccc12)c1ccc2ccccc2c1
InChIInChI=1S/C39H29N/c1-2-11-29-23-26(17-19-27(29)9-1)18-22-38-32-14-6-4-12-30(32)24-39(40-38)37-25-36-31-13-5-3-10-28(31)20-21-35(36)33-15-7-8-16-34(33)37/h1-2,4,6-9,11-12,14-25H,3,5,10,13H2
InChIKeyJDLAHIBZBJPMJZ-UHFFFAOYSA-N
XLogP10.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 510.41
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

6-(2-phenylethenyl)-1,2,3,4-tetrahydrochrysene
CID 174377678
3-(7,8,9,10-tetrahydrochrysen-1-yl)cinnoline;dihydrochloride
CID 174861297
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
heptacyclo[16.12.0.03,16.05,14.06,11.020,29.022,27]triaconta-1(30),2,4,6(11),12,14,16,18,20,22,24,26,28-tridecaene
CID 20823197
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]naphthalene
CID 54058053
9,9-dimethyl-2-[4-[(E)-2-naphthalen-2-ylethenyl]phenyl]-7-(5,6,7,8-tetrahydronaphthalen-2-yl)fluorene
CID 59217196
anthracene;6-ethyl-1,2,3,4-tetrahydrochrysene
CID 174858914
2-(1,2,3,4-tetrahydrochrysen-6-yl)pyridine-4-carboxylic acid
CID 174510876

Frequently Asked Questions

What is the IUPAC name of 1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline?
The IUPAC name of 1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline (CID 174425139) is 1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline.
What is the SMILES notation for 1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline?
The canonical SMILES for 1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline is C(=Cc1nc(-c2cc3c4c(ccc3c3ccccc23)CCCC4)cc2ccccc12)c1ccc2ccccc2c1.
What is the InChIKey of 1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline?
The InChIKey is JDLAHIBZBJPMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N/c1-2-11-29-23-26(17-19-27(29)9-1)18-22-38-32-14-6-4-12-30(32)24-39(40-38)37-25-36-31-13-5-3-10-28(31)20-21-35(36)33-15-7-8-16-34(33)37/h1-2,4,6-9,11-12,14-25H,3,5,10,13H2.
What are the key properties of 1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline?
1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline has a molecular weight of 511.67 g/mol, XLogP of 10.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-naphthalen-2-ylethenyl)-3-(1,2,3,4-tetrahydrochrysen-6-yl)isoquinoline is sourced from PubChem (CID 174425139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).