2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium

C36H34N+ — CID 170409360

IUPAC2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium
SMILESCC1CC=CC2CC(C3=c4ccccc4=C(C4=CC(C)[C@H](C5=[N+]=CC=C5)C=C4)C4=CC=CCC43)=CC=C12
InChIInChI=1S/C36H34N/c1-23-9-7-10-25-22-27(16-18-28(23)25)36-32-13-5-3-11-30(32)35(31-12-4-6-14-33(31)36)26-17-19-29(24(2)21-26)34-15-8-20-37-34/h3-8,10-13,15-21,23-25,29,33H,9,14,22H2,1-2H3/q+1/t23?,24?,25?,29-,33?/m1/s1
InChIKeyNFLAMTQGMZXOLG-UVRAXZNJSA-N
MW480.68 g/mol
LogP5.87
Rot. Bonds3

About 2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium

2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium (PubChem CID 170409360) has the molecular formula C36H34N+ and a molecular weight of 480.68 g/mol. Its IUPAC name is 2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium.

Molecular Properties

Compound Name2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium
PubChem CID170409360
Molecular FormulaC36H34N+
Molecular Weight480.68 g/mol
Exact Mass480.27
IUPAC Name2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium
SMILESCC1CC=CC2CC(C3=c4ccccc4=C(C4=CC(C)[C@H](C5=[N+]=CC=C5)C=C4)C4=CC=CCC43)=CC=C12
InChIInChI=1S/C36H34N/c1-23-9-7-10-25-22-27(16-18-28(23)25)36-32-13-5-3-11-30(32)35(31-12-4-6-14-33(31)36)26-17-19-29(24(2)21-26)34-15-8-20-37-34/h3-8,10-13,15-21,23-25,29,33H,9,14,22H2,1-2H3/q+1/t23?,24?,25?,29-,33?/m1/s1
InChIKeyNFLAMTQGMZXOLG-UVRAXZNJSA-N
XLogP5.87
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium?
The IUPAC name of 2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium (CID 170409360) is 2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium.
What is the SMILES notation for 2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium?
The canonical SMILES for 2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium is CC1CC=CC2CC(C3=c4ccccc4=C(C4=CC(C)[C@H](C5=[N+]=CC=C5)C=C4)C4=CC=CCC43)=CC=C12.
What is the InChIKey of 2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium?
The InChIKey is NFLAMTQGMZXOLG-UVRAXZNJSA-N. The full InChI is InChI=1S/C36H34N/c1-23-9-7-10-25-22-27(16-18-28(23)25)36-32-13-5-3-11-30(32)35(31-12-4-6-14-33(31)36)26-17-19-29(24(2)21-26)34-15-8-20-37-34/h3-8,10-13,15-21,23-25,29,33H,9,14,22H2,1-2H3/q+1/t23?,24?,25?,29-,33?/m1/s1.
What are the key properties of 2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium?
2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium has a molecular weight of 480.68 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6-methyl-4-[10-(5-methyl-1,5,6,8a-tetrahydronaphthalen-2-yl)-4,4a-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl]pyrrol-1-ium is sourced from PubChem (CID 170409360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).