1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline

C33H26F3N — CID 118671687

IUPAC1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline
SMILESCC1(C)c2cc(N3CCCc4cc(C(F)(F)F)ccc43)ccc2-c2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C33H26F3N/c1-32(2)28-15-14-25-24-8-4-3-6-20(24)9-12-26(25)31(28)27-13-11-23(19-29(27)32)37-17-5-7-21-18-22(33(34,35)36)10-16-30(21)37/h3-4,6,8-16,18-19H,5,7,17H2,1-2H3
InChIKeyJODINSKFSXKIRT-UHFFFAOYSA-N
MW493.57 g/mol
LogP9.40
Rot. Bonds1

About 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline

1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline (PubChem CID 118671687) has the molecular formula C33H26F3N and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline
PubChem CID118671687
Molecular FormulaC33H26F3N
Molecular Weight493.57 g/mol
Exact Mass493.20
IUPAC Name1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline
SMILESCC1(C)c2cc(N3CCCc4cc(C(F)(F)F)ccc43)ccc2-c2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C33H26F3N/c1-32(2)28-15-14-25-24-8-4-3-6-20(24)9-12-26(25)31(28)27-13-11-23(19-29(27)32)37-17-5-7-21-18-22(33(34,35)36)10-16-30(21)37/h3-4,6,8-16,18-19H,5,7,17H2,1-2H3
InChIKeyJODINSKFSXKIRT-UHFFFAOYSA-N
XLogP9.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline with MolForge

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Related Compounds

1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 118671922
1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-2,3-dihydroindole
CID 118670953
1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-2-(trifluoromethyl)-2,3-dihydroindole
CID 118671690
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9,10-bis(9,9-dimethylfluoren-4-yl)anthracen-2-yl]-3,4-dihydro-2H-quinoline
CID 59220942
10-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine
CID 140819967
1-[7-[(E)-2-[12-(3,4-dihydro-2H-quinolin-1-yl)chrysen-6-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-3,4-dihydro-2H-quinoline
CID 89071639
7,7-dimethylbenzo[g]fluoren-9-amine
CID 90277897
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-2-yl-10-phenanthren-9-ylanthracen-2-yl]-3,4-dihydro-2H-quinoline
CID 59220542
1-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-3,4-dihydro-2H-quinoline
CID 59195882
11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine
CID 90906407
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracen-2-yl]-3,4-dihydro-2H-quinoline
CID 59220392
5,5,19,19-tetramethylnonacyclo[18.16.0.02,18.04,16.06,15.09,14.023,36.024,33.025,30]hexatriaconta-1(20),2(18),3,6(15),7,9,11,13,16,21,23(36),24(33),25,27,29,31,34-heptadecaene
CID 58261583

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline (CID 118671687) is 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline is CC1(C)c2cc(N3CCCc4cc(C(F)(F)F)ccc43)ccc2-c2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline?
The InChIKey is JODINSKFSXKIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N/c1-32(2)28-15-14-25-24-8-4-3-6-20(24)9-12-26(25)31(28)27-13-11-23(19-29(27)32)37-17-5-7-21-18-22(33(34,35)36)10-16-30(21)37/h3-4,6,8-16,18-19H,5,7,17H2,1-2H3.
What are the key properties of 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline?
1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline has a molecular weight of 493.57 g/mol, XLogP of 9.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 118671687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).