3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole

C40H37N — CID 88530099

IUPAC3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole
SMILESC1=CC2CC(C3=CC=C(C4=c5ccccc5=C(C5=c6ccccc6=C(C6=CC=NC6)CC5)CC4)CC3)=CC=C2CC1
InChIInChI=1S/C40H37N/c1-2-8-30-25-31(18-15-27(30)7-1)28-13-16-29(17-14-28)33-19-21-39(37-11-5-3-9-35(33)37)40-22-20-34(32-23-24-41-26-32)36-10-4-6-12-38(36)40/h2-6,8-13,15-16,18,23-24,30H,1,7,14,17,19-22,25-26H2
InChIKeyHVJXANAYGPJSAR-UHFFFAOYSA-N
MW531.74 g/mol
LogP6.46
Rot. Bonds4

About 3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole

3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole (PubChem CID 88530099) has the molecular formula C40H37N and a molecular weight of 531.74 g/mol. Its IUPAC name is 3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole.

Molecular Properties

Compound Name3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole
PubChem CID88530099
Molecular FormulaC40H37N
Molecular Weight531.74 g/mol
Exact Mass531.29
IUPAC Name3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole
SMILESC1=CC2CC(C3=CC=C(C4=c5ccccc5=C(C5=c6ccccc6=C(C6=CC=NC6)CC5)CC4)CC3)=CC=C2CC1
InChIInChI=1S/C40H37N/c1-2-8-30-25-31(18-15-27(30)7-1)28-13-16-29(17-14-28)33-19-21-39(37-11-5-3-9-35(33)37)40-22-20-34(32-23-24-41-26-32)36-10-4-6-12-38(36)40/h2-6,8-13,15-16,18,23-24,30H,1,7,14,17,19-22,25-26H2
InChIKeyHVJXANAYGPJSAR-UHFFFAOYSA-N
XLogP6.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(10,10a-Dihydropyren-1-yl)-6-fluoro-2,3-dihydropyridine
CID 132172055
3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl)cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydro-2H-pyrrole
CID 67951663
3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete
CID 67951724
7-Prop-2-enyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),11-triene
CID 70374470
4-[4-[10-(4-Cyclohexyl-2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydropyridine
CID 88488240
6-Cyclohexa-2,4-dien-1-yl-3-[5-[10-(2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydropyridine
CID 88488295
4-[4-[10-(2,3-Dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2,3-dihydropyridine
CID 88488360
(E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine
CID 88529999
(2Z,4E)-5-[4-[4-[4-(2,3,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]penta-2,4-dien-1-imine
CID 88530043
3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole
CID 88530097
4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole
CID 88530098
3-[4-[(1E)-4-[4-[(Z)-2-cyclohex-2-en-1-ylhept-2-en-3-yl]cyclohexa-1,3-dien-1-yl]-1-(3-methylcyclohexylidene)pentyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrole
CID 88530224

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole?
The IUPAC name of 3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole (CID 88530099) is 3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole.
What is the SMILES notation for 3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole?
The canonical SMILES for 3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole is C1=CC2CC(C3=CC=C(C4=c5ccccc5=C(C5=c6ccccc6=C(C6=CC=NC6)CC5)CC4)CC3)=CC=C2CC1.
What is the InChIKey of 3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole?
The InChIKey is HVJXANAYGPJSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N/c1-2-8-30-25-31(18-15-27(30)7-1)28-13-16-29(17-14-28)33-19-21-39(37-11-5-3-9-35(33)37)40-22-20-34(32-23-24-41-26-32)36-10-4-6-12-38(36)40/h2-6,8-13,15-16,18,23-24,30H,1,7,14,17,19-22,25-26H2.
What are the key properties of 3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole?
3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole has a molecular weight of 531.74 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(1,5,6,8a-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]-2H-pyrrole is sourced from PubChem (CID 88530099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).