N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine

C47H49F2NO — CID 147069688

IUPACN-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine
SMILESFC1=CCC(C2(C3=CCC(F)CC3)c3cc(N(C4=CC=CC5C4OC4CCC=CC45)C4C=CC=CC4)ccc3C3C4=C(C=CCC4)CCC32)C=C1
InChIInChI=1S/C47H49F2NO/c48-33-22-18-31(19-23-33)47(32-20-24-34(49)25-21-32)41-28-17-30-9-4-5-12-37(30)45(41)40-27-26-36(29-42(40)47)50(35-10-2-1-3-11-35)43-15-8-14-39-38-13-6-7-16-44(38)51-46(39)43/h1-4,6,8-10,13-15,18,20,22-23,26-27,29,31,34-35,38-39,41,44-46H,5,7,11-12,16-17,19,21,24-25,28H2
InChIKeyBEUHMJXORXOXCG-UHFFFAOYSA-N
MW681.91 g/mol
LogP11.45
Rot. Bonds5

About N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine

N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine (PubChem CID 147069688) has the molecular formula C47H49F2NO and a molecular weight of 681.91 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine
PubChem CID147069688
Molecular FormulaC47H49F2NO
Molecular Weight681.91 g/mol
Exact Mass681.38
IUPAC NameN-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine
SMILESFC1=CCC(C2(C3=CCC(F)CC3)c3cc(N(C4=CC=CC5C4OC4CCC=CC45)C4C=CC=CC4)ccc3C3C4=C(C=CCC4)CCC32)C=C1
InChIInChI=1S/C47H49F2NO/c48-33-22-18-31(19-23-33)47(32-20-24-34(49)25-21-32)41-28-17-30-9-4-5-12-37(30)45(41)40-27-26-36(29-42(40)47)50(35-10-2-1-3-11-35)43-15-8-14-39-38-13-6-7-16-44(38)51-46(39)43/h1-4,6,8-10,13-15,18,20,22-23,26-27,29,31,34-35,38-39,41,44-46H,5,7,11-12,16-17,19,21,24-25,28H2
InChIKeyBEUHMJXORXOXCG-UHFFFAOYSA-N
XLogP11.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.91
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine (CID 147069688) is N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine is FC1=CCC(C2(C3=CCC(F)CC3)c3cc(N(C4=CC=CC5C4OC4CCC=CC45)C4C=CC=CC4)ccc3C3C4=C(C=CCC4)CCC32)C=C1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine?
The InChIKey is BEUHMJXORXOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49F2NO/c48-33-22-18-31(19-23-33)47(32-20-24-34(49)25-21-32)41-28-17-30-9-4-5-12-37(30)45(41)40-27-26-36(29-42(40)47)50(35-10-2-1-3-11-35)43-15-8-14-39-38-13-6-7-16-44(38)51-46(39)43/h1-4,6,8-10,13-15,18,20,22-23,26-27,29,31,34-35,38-39,41,44-46H,5,7,11-12,16-17,19,21,24-25,28H2.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine?
N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine has a molecular weight of 681.91 g/mol, XLogP of 11.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-N-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-7-(4-fluorocyclohexen-1-yl)-1,2,5,6,6a,11b-hexahydrobenzo[g]fluoren-9-yl]-4a,5a,6,7,9a,9b-hexahydrodibenzofuran-4-amine is sourced from PubChem (CID 147069688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).